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Home> Hot Product Listed 3   > 3-acetylpyridine

3-acetylpyridine

Iupac Name:1-pyridin-3-ylethanone
CAS No.:350-03-8
EINECS(EC#):206-496-7
Molecular Weight:121.14
Molecular Formula:C7H7NO (Products with the same molecular formula)
MOL File:350-03-8.mol
Names and Identifiers
Synonyms

Ethanone,1-(3-pyridinyl)Methyl 3-pyridyl ketone Methyl (3-pyridyl) methanone3-acetylpyridine 3-Ethyl pyridine

Inchi
InChI=1/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChkey
WEGYGNROSJDEIW-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C1=CN=CC=C1
Properties
Appearance
clear to pale yellow liquid
Density
1.102
Melting Point
12-13℃
Boiling Point
220℃
Refractive Index
1.5326-1.5346
Flash Point
104℃
Water
SOLUBLE IN HOT WATER
Solubilities
soluble in hot water
Stability
No data.
HS Code
29333999
Storage temp
Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
Safety and Handling
Hazard Codes
T:Toxic
Risk Statements
R25;R36/38
Safety Statements
S26;S28;S37/39;S45
HazardClass
6.1
Hazard Note

Irritant

PackingGroup
II
Transport
UN 2810
Specification

The 3-Acetopyridine, with its cas register number 350-03-8, has its IUPAC name of 1-pyridin-3-ylethanone. And this chemical is a kind of clear colorless liquid, and it is soluble in hot water, ethonal, and ethyl ether. Besides, its product categories are including acetylgroup;carbonyl compounds; heterocycles; pyridines, pyrimidines, purines and pteredines; pyridines derivates; pyridine flavor; osteoporosis. This chemical is usually used as the intermediate of risedronate sodium which could cure osteoporosis.

The characteristics of this chemical are as following: (1)XLogP3: 0.4; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 2; (6)Exact Mass: 121.052764; (7)MonoIsotopic Mass: 121.052764; (8)Topological Polar Surface Area: 30; (9)Heavy Atom Count: 9; (10)Complexity: 112; (11)Covalently-Bonded Unit Count: 1.

Uses of 3-Acetopyridine:? 3-Acetopyridine could react with pyridine-3-carbaldehyde to produce 1,3-di-pyridin-3-yl-propenone. The reaction condition is below: reagent: K2CO3; solvent: diethyl ether; reaction temp.: 0-20℃; field: 90%.

Producing method of 3-Acetopyridine: 3-Ethynyl-pyridine could react in the following condtion to produce 3-Acetopyridine: reagent: H2O, HgSO4, conc. H2SO4; solvent: acetone; reaction time: 2 hours; other condition: heating; field: 72%.

When you are dealing with this chemical, you should be very cautious. This is a kind of toxic chemical, and it could at low levels cause damage to health. If by inhalation, in contact with skin or if swallowed, it will have harmful damage to our health. Besides, it is irritant to eyes, respiratory system and skin, and it may also may cause inflammation to the skin or other mucous membranes. So we had better take the following instructions. Wear suitable gloves and eye/face protection, and if In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Besides, after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer). When store it, keep it in the dry, cool, and well-ventilated storeroom.
?
Additionally, you could obtain the molecular structure through converting the following datas:
Canonical SMILES: CC(=O)C1=CN=CC=C1
InChI: InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3?
InChIKey: WEGYGNROSJDEIW-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 178mg/kg (178mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
?
mouse LD50 intraperitoneal 182mg/kg (182mg/kg) ? Journal of Pharmaceutical Sciences. Vol. 64, Pg. 528, 1975.
?
quail LD50 oral 422mg/kg (422mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
?
rat LD50 oral 46uL/kg (0.046mL/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

MUSCULOSKELETAL: OTHER CHANGES
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 681, 1992.

Report

The 3-Acetopyridine, with its cas register number 350-03-8, has its IUPAC name of 1-pyridin-3-ylethanone. And this chemical is a kind of clear colorless liquid, and it is soluble in hot water, ethonal, and ethyl ether. Besides, its product categories are including acetylgroup;carbonyl compounds; heterocycles; pyridines, pyrimidines, purines and pteredines; pyridines derivates; pyridine flavor; osteoporosis. This chemical is usually used as the intermediate of risedronate sodium which could cure osteoporosis.

The characteristics of this chemical are as following: (1)XLogP3: 0.4; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 2; (6)Exact Mass: 121.052764; (7)MonoIsotopic Mass: 121.052764; (8)Topological Polar Surface Area: 30; (9)Heavy Atom Count: 9; (10)Complexity: 112; (11)Covalently-Bonded Unit Count: 1.

Uses of 3-Acetopyridine:? 3-Acetopyridine could react with pyridine-3-carbaldehyde to produce 1,3-di-pyridin-3-yl-propenone. The reaction condition is below: reagent: K2CO3; solvent: diethyl ether; reaction temp.: 0-20℃; field: 90%.

Producing method of 3-Acetopyridine: 3-Ethynyl-pyridine could react in the following condtion to produce 3-Acetopyridine: reagent: H2O, HgSO4, conc. H2SO4; solvent: acetone; reaction time: 2 hours; other condition: heating; field: 72%.

When you are dealing with this chemical, you should be very cautious. This is a kind of toxic chemical, and it could at low levels cause damage to health. If by inhalation, in contact with skin or if swallowed, it will have harmful damage to our health. Besides, it is irritant to eyes, respiratory system and skin, and it may also may cause inflammation to the skin or other mucous membranes. So we had better take the following instructions. Wear suitable gloves and eye/face protection, and if In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Besides, after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer). When store it, keep it in the dry, cool, and well-ventilated storeroom.
?
Additionally, you could obtain the molecular structure through converting the following datas:
Canonical SMILES: CC(=O)C1=CN=CC=C1
InChI: InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3?
InChIKey: WEGYGNROSJDEIW-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 178mg/kg (178mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
?
mouse LD50 intraperitoneal 182mg/kg (182mg/kg) ? Journal of Pharmaceutical Sciences. Vol. 64, Pg. 528, 1975.
?
quail LD50 oral 422mg/kg (422mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
?
rat LD50 oral 46uL/kg (0.046mL/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

MUSCULOSKELETAL: OTHER CHANGES
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 681, 1992.

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Raschig GmbH 2016
more >
MSDS

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-pyridin-3-ylethanone

1.2 Other means of identification

Product number -
Other names Methyl pyridin-3-yl ketone

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

Company WWW.GuideChem.COM
Address 8F, Block C, No.3 Building, Zijin Plaza, No.701, Gudun Road, Hangzhou, Zhejiang 310030, China
Telephone +86-571-89739798
Fax 86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-571-89739798
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
1-pyridin-3-ylethanone 1-pyridin-3-ylethanone 350-03-8 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state clear to pale yellow liquid
Colour no data available
Odour no data available
Melting point/ freezing point -9\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 220\u00b0C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 104\u00b0C
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:SOLUBLE IN HOT WATER
Partition coefficient n-octanol/water (log value) 0.43
Vapour pressure no data available
Density and/or relative density 1.102g/mLat 25\u00b0C(lit.)
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN2810 IMDG: UN2810 IATA: UN2810

14.2 UN Proper Shipping Name

ADR/RID: TOXIC LIQUID, ORGANIC, N.O.S.
IMDG: TOXIC LIQUID, ORGANIC, N.O.S.
IATA: TOXIC LIQUID, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
1-pyridin-3-ylethanone 1-pyridin-3-ylethanone 350-03-8 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 11, 2017
Revision Date Aug 11, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:121.13658 [g/mol]
Molecular Formula:C7H7NO
XLogP3:0.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:121.052764
MonoIsotopic Mass:121.052764
Topological Polar Surface Area:30
Heavy Atom Count:9
Formal Charge:0
Complexity:112
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

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