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4-Nitrobenzyl bromide

4-Nitrobenzyl bromide structure

CAS No:
100-11-8
Formula:
C7H6BrNO2
Chemical Name:
4-Nitrobenzyl bromide
Synonyms:
Benzene,1-(bromomethyl)-4-nitro-;Toluene,α-bromo-p-nitro-;1-(Bromomethyl)-4-nitrobenzene;α-Bromo-4-nitrotoluene;4-Nitrobenzyl bromide;p-(Bromomethyl)nitrobenzene;4-(Bromomethyl)nitrobenzene;α-Bromo-p-nitrotoluene;p-Nitro-α-bromotoluene;NSC 4609;p-Nitrobenzyl bromide;4-Nitrophenylmethyl bromide
Categories:
Agrochemicals > Pesticide Intermediates

Description

4-nitrobenzyl bromide is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.

4-Nitrobenzyl bromide Basic Attributes

Molecular Weight：

216.03

Exact Mass：

216.03

BRN：

742796

EC Number：

202-820-6

UNII：

QCHRSPCHUE

NSC Number：

4609

DSSTox ID：

DTXSID7049392

HScode：

29049085

Characteristics

PSA：

45.8

XLogP3：

2.65

Appearance：

Light yellow to beige Crystalline Powder

Density：

1.7±0.1 g/cm3

Melting Point：

99.0 °C

Boiling Point：

304.2±17.0 °C at 760 mmHg

Flash Point：

137.8±20.9 °C

Refractive Index：

1.612

Water Solubility：

It hydrolyzes in water. soluble in alcohol and ether.

Storage Conditions：

Store at RT.

Toxicity：

Intravenous injection-mouse LD50: 56 mg/m3

Flammability characteristics：

Open flame is flammable; heat can explain toxic bromide and nitrogen oxide gas

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

safety instructions：

26-36/37/39-45

RTECS Number：

XS7967000

Marks：

C,Xi

Storage features：

The warehouse is ventilated, low-temperature and dry; stored and transported separately from food raw materials and oxidants

Hazard note：

Irritant/Corrosive

Stability/Shelf Life：

Stable. Incomaptible with bases, amines, oxidizing agents, alcohols. May be moisture sensitive. Corrodes steel.

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 53 companies from 6 notifications to the ECHA C&L Inventory.

Toxicity

Toxicity class：

moderately

Drug Information

MeSH Entry Terms：

4-nitrobenzyl bromide

4-Nitrobenzyl bromide Use and Manufacturing

Methods of Manufacturing

The preparation method is by bromination of p-nitrotoluene to obtain p-nitrobenzyl bromide.

Uses

Used as organic analysis reagents and organic synthesis intermediates, in the pharmaceutical industry for the synthesis of formyl sarcoma and other drugs.

Manufacturing Info：

Benzene, 1-(bromomethyl)-4-nitro-: ACTIVE

Computed Properties

Molecular Weight:216.03
XLogP3:2.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:214.95819
Monoisotopic Mass:214.95819
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Ammonium acetate