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Home> Hot Product Listed H   > hexaconazole

hexaconazole

CAS No.:79983-71-4
EINECS(EC#):413-050-7
Molecular Weight:314.21
Molecular Formula:C14H17Cl2N3O (Products with the same molecular formula)
MOL File:79983-71-4.mol
Names and Identifiers
Synonyms

(RS)-2-(2,4-Dichlorophenyl)-1-(4H-1,2,4-triazole-4-yl)hexan-2-ol PP 523(+/-)-alpha-Butyl-alpha-(2,4-dichlorophenyl)-1,2,4-Triazole-1-ethanol Consult (RS)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazole-1-yl)hexan-2-ol Anril Planete Asten R154523hexaconazole Anvil Hexaconazole suspension

Inchi
InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChkey
STMIIPIFODONDC-UHFFFAOYSA-N
Canonical Smiles
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
Properties
Density
1.3 g/cm3
Melting Point
111℃
Boiling Point
490.3 °C at 760 mmHg
Refractive Index
1.597
Flash Point
490.3 °C at 760 mmHg
Storage temp
0-6°C
Safety and Handling
Hazard Codes
Xn
Risk Statements
R22;R43;R51/53
Safety Statements
S2;S24;S37;S61
Transport
UN3077 9/PG 3
Specification

The Hexaconazole with the cas number 79983-71-4, is also called (1)(RS)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol ; (2)Anvil ; (3)Anvil (fungicide) ; (4)Anvil L ; (5)Anvil Liquid ; (6)Chlortriafol ; (7)Contaf ; (8)Contaf 5EC ; (9)Hexaconazole ; (10)Hexaconazole [BSI:ISO] ; (11)Sitara ; (12)TDP ; (13)alpha-Butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-; (14)ethanol (+-)- ; (15)1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (16)dichlorophenyl)- ; (17) 1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (18)dichlorophenyl)-, (+-)- and so on. Hexaconazole belongs to the following product categories: fungicide and pesticide.?It should be stored?at 0-6°C for?preserve.

Properties of Hexaconazole:(1)H bond acceptors: 4 ; (2)H bond donors: 1 ; (3)Freely Rotating Bonds: 7 ; (4)Polar Surface Area: 39.94??2 ; (5)Index of Refraction: 1.597 ; (6)Molar Refractivity: 82.43 cm3 ; (7)Molar Volume: 241.6 cm3 ; (8)Polarizability: 32.67 10-24cm3 ; (9)Surface Tension: 46.1 dyne/cm ; (10) Density: 1.3 g/cm3 ; (11)Flash Point: 250.3 °C ; (12)Enthalpy of Vaporization: 79.7 kJ/mol ; (13)Boiling Point: 490.3 °C at 760 mmHg ; (14)Vapour Pressure: 1.99E-10 mmHg at 25°C

When you are using this chemical,? please be cautious about it as the following:
Firstly, Hexaconazole is Harmful if swallowed, please Keep out of the reach of children from such harm. Secondly, it is quite toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Hence, avoid release to the environment, refering to special instructions / safety data sheets. Tirdly, because, it may cause sensitization by skin contact, avoid contact with skin.

You can still convert the following datas into molecular structure :
1. SMILES: Clc1ccc(c(Cl)c1)C(O)(CCCC)Cn2ncnc2
2. InChI: InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

Hexaconazole toxic data can be showed in the following sheet.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral > 4gm/kg (4000mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.
rat LD50 oral 2189mg/kg (2189mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.
rat LD50 skin > 2gm/kg (2000mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.

?

Report

The Hexaconazole with the cas number 79983-71-4, is also called (1)(RS)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol ; (2)Anvil ; (3)Anvil (fungicide) ; (4)Anvil L ; (5)Anvil Liquid ; (6)Chlortriafol ; (7)Contaf ; (8)Contaf 5EC ; (9)Hexaconazole ; (10)Hexaconazole [BSI:ISO] ; (11)Sitara ; (12)TDP ; (13)alpha-Butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-; (14)ethanol (+-)- ; (15)1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (16)dichlorophenyl)- ; (17) 1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (18)dichlorophenyl)-, (+-)- and so on. Hexaconazole belongs to the following product categories: fungicide and pesticide.?It should be stored?at 0-6°C for?preserve.

Properties of Hexaconazole:(1)H bond acceptors: 4 ; (2)H bond donors: 1 ; (3)Freely Rotating Bonds: 7 ; (4)Polar Surface Area: 39.94??2 ; (5)Index of Refraction: 1.597 ; (6)Molar Refractivity: 82.43 cm3 ; (7)Molar Volume: 241.6 cm3 ; (8)Polarizability: 32.67 10-24cm3 ; (9)Surface Tension: 46.1 dyne/cm ; (10) Density: 1.3 g/cm3 ; (11)Flash Point: 250.3 °C ; (12)Enthalpy of Vaporization: 79.7 kJ/mol ; (13)Boiling Point: 490.3 °C at 760 mmHg ; (14)Vapour Pressure: 1.99E-10 mmHg at 25°C

When you are using this chemical,? please be cautious about it as the following:
Firstly, Hexaconazole is Harmful if swallowed, please Keep out of the reach of children from such harm. Secondly, it is quite toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Hence, avoid release to the environment, refering to special instructions / safety data sheets. Tirdly, because, it may cause sensitization by skin contact, avoid contact with skin.

You can still convert the following datas into molecular structure :
1. SMILES: Clc1ccc(c(Cl)c1)C(O)(CCCC)Cn2ncnc2
2. InChI: InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

Hexaconazole toxic data can be showed in the following sheet.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral > 4gm/kg (4000mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.
rat LD50 oral 2189mg/kg (2189mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.
rat LD50 skin > 2gm/kg (2000mg/kg) ? Pesticide Manual. Vol. 9, Pg. 470, 1991.

?

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 79983-71-4 EC: 413-050-7 hexaconazole ·ECHA C&L Inventory for CAS: CAS: 79983-71-4 EC: 413-050-7 hexaconazole
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 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name hexaconazole

1.2 Other means of identification

Product number -
Other names Sitara

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
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 4

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

P391 Collect spillage.

Storage

none

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
hexaconazole hexaconazole 79983-71-4 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 no data available
Colour no data available
Odour no data available
Melting point/ freezing point 111\u00baC
Boiling point or initial boiling point and boiling range 490.3\u00baC at 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point no data available
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure no data available
Density and/or relative density 1.3 g/cm3
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: UN3077 IMDG: UN3077 IATA: UN3077

14.2 UN Proper Shipping Name

ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IATA: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 9 IMDG: 9 IATA: 9

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
hexaconazole hexaconazole 79983-71-4 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Not Listed.
EC Inventory Not Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 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.

Computational chemical data

Molecular Weight:314.21028 [g/mol]
Molecular Formula:C14H17Cl2N3O
XLogP3-AA:3.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:313.074868
MonoIsotopic Mass:313.074868
Topological Polar Surface Area:50.9
Heavy Atom Count:20
Formal Charge:0
Complexity:308
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:72

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