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Home> Hot Product Listed 4   > 4-Nitrobenzyl bromide

4-Nitrobenzyl bromide

Iupac Name:1-(bromomethyl)-4-nitrobenzene
CAS No.:100-11-8
EINECS(EC#):202-820-6
Molecular Weight:216.03
Molecular Formula:C7H6BrNO2 (Products with the same molecular formula)
MOL File:100-11-8.mol
Names and Identifiers
Synonyms

P-Nitrobenzyl bromide 4-Nitrobenzyl bromide/a-Bromo-4-Nitrotoluene 4-Nitrobenzyl bromide,(a-Bromo-4-nitrotoluene) 1-(Bromomethyl)-4-nitrobenzenealpha-Bromo-4-nitrotoluene 3,5-Dinitrobenzyl chloride4-Nitrobenzyl bromide

Inchi
InChI=1/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChkey
VOLRSQPSJGXRNJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1CBr)[N+](=O)[O-]
Properties
Appearance
white to off-white crystalline powder
Density
1.652 g/cm3
Melting Point
98-100℃
Boiling Point
304.2 °C at 760 mmHg
Vapour
0.0016mmHg at 25°C
Refractive Index
1.611
Flash Point
137.8 °C
Water
Insoluble
Solubilities
Insoluble
Stability
Stable. Incomaptible with bases, amines, oxidizing agents, alcohols. May be moisture sensitive. Corrodes steel.
HS Code
29049085
Storage temp
Store at RT.
Safety and Handling
Hazard Codes
C:Corrosive
Risk Statements
R34
Safety Statements
S26;S36/37/39;S45
HazardClass
8
Hazard Note

Irritant/Corrosive

Safety
Hazard Codes:C,Xi
Risk Statements:34
34:Causes burns
Safety Statements:26-36/37/39-45
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 3261 8/PG 2
WGK Germany:3
HazardClass:8
PackingGroup:II
Hazard Note:Irritant/Corrosive
HS Code:29049085
PackingGroup
II
Transport
25kgs
Specification

The 4-Nitrobenzyl bromide , with the register number 100-11-8, could be also called as 1-(bromomethyl)-4-nitro-benzen;4-(bromomethyl)nitrobenzene;alpha-Bromoparanitrotoluene;alpha-bromo-p-nitro-toluen;-Bromo-4-nitro-toluene;Nitrobenzyl bromide;p-(Bromomethyl)nitrobenzene;p-Nitobenzylbromide .

The physical properties of this chemical are as the following: (1)#H bond acceptors:? 3? ; (2)#Freely Rotating Bonds:? 2? ; (3)Polar Surface Area:? 45.82?? ; (4)Index of Refraction:? 1.611? ; (5)Molar Refractivity:? 45.44 cm3? ; (6)Molar Volume:? 130.7 cm3? ; (7)Polarizability:? 18.01× 10-24 cm3? ; (8)Surface Tension:? 52.3 dyne/cm? ; (9)Density:? 1.652 g/cm3? ; (10)Flash Point:? 137.8 °C? ; (11)Enthalpy of Vaporization:? 52.28 kJ/mol? ; (12)Boiling Point:? 304.2 °C at 760 mmHg? ; (13)Vapour Pressure:? 0.0016 mmHg at 25°C.

It is a kind of light yellow acicular crystal powder and it is stable in air but incompatible with bases, amines, oxidizing agents, alcohols. Besides, it is sensitive to moisture and could corrode the steel. Its product categories are including aromatic halides (substituted);methyl halides;phenyls & phenyl-het;protection & derivatization reagents (for synthesis);synthetic organic chemistry;methyl halides;phenyls & phenyl-het.

Being a kind of corrosive chemical, it may destroy living tissue on contact and it is also irritant, so it could cause inflammation to the skin or other mucous membranes. Besides, it could even cause burns. So while dealing with it, you should be very cautious. Wear suitable protective clothing, 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). You could also refer to the WGK Germany? 3 to obtain more safety information.

As for its usage, it could be the intermediate for the organic synthesis. Besides, it is used as being the systhesis in pesticide and also could be the intermediate of the medicine, dying and the common reagent & organic analysis reagent. What is more, the method to get this kind of chemica is simple. It could be produced from the bromination of nitrotoluene. As to its storage way, it could be kept in room temperatur. Its raw material is 4-Nitrotoluene and its preparation products are flucycloxuron, 4-(morpholinomethyl)aniline, and diethyl(4-nitrobenzyl)phosphonate.??

In addition, you could get the molecular structure by using the following datas:
SMILES:BrCc1ccc([N+]([O-])=O)cc1
InChI:InChI=1/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey:VOLRSQPSJGXRNJ-UHFFFAOYAU

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg) ? U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07695,

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 100-11-8 EC: 202-820-6 4-Nitrobenzyl bromide ·ECHA C&L Inventory for CAS: CAS: 100-11-8 EC: 202-820-6 4-Nitrobenzyl bromide
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 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-nitrobenzyl bromide

1.2 Other means of identification

Product number -
Other names 1-(Bromomethyl)-4-nitrobenzene

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 XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
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

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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
4-nitrobenzyl bromide 4-nitrobenzyl bromide 100-11-8 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 white to off-white crystalline powder
Colour no data available
Odour no data available
Melting point/ freezing point -10\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 284\u00b0C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 108\u00b0C(lit.)
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 0.0016mmHg at 25\u00b0C
Density and/or relative density 1.652 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: UN3261 IMDG: UN3261 IATA: UN3261

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IATA: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 8 IMDG: 8 IATA: 8

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

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
4-nitrobenzyl bromide 4-nitrobenzyl bromide 100-11-8 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 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 10, 2017
Revision Date Aug 10, 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:216.03204 [g/mol]
Molecular Formula:C7H6BrNO2
XLogP3:2.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:214.958191
MonoIsotopic Mass:214.958191
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Formal Charge:0
Complexity:138
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 Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2

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