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3-Nitrobenzyl bromide

3-Nitrobenzyl bromide structure

CAS No:
3958-57-4
Formula:
C7H6BrNO2
Chemical Name:
3-Nitrobenzyl bromide
Synonyms:
Benzene,1-(bromomethyl)-3-nitro-;Toluene,α-bromo-m-nitro-;1-(Bromomethyl)-3-nitrobenzene;m-Nitrobenzyl bromide;α-Bromo-m-nitrotoluene;3-Nitrobenzyl bromide;m-Nitro-α-bromotoluene;α-Bromo-3-nitrotoluene;3-(Bromomethyl)nitrobenzene;m-(Bromomethyl)nitrobenzene;m-Nitrobenzyl bromide;3-(Bromomethyl)-1-nitrobenzene;NSC 66499
Categories:
Chemical Reagents > Organic Reagents

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Description

Pale Yellow Crystalline Solid

3-Nitrobenzyl bromide Basic Attributes

Molecular Weight：

216.03

Exact Mass：

216.03

BRN：

742795

EC Number：

223-557-3

NSC Number：

66499

DSSTox ID：

DTXSID4063246

HScode：

2904909090

Characteristics

PSA：

45.8

XLogP3：

2.7

Appearance：

Yellow to light brown Crystalline Powder or Crystals

Density：

1.7±0.1 g/cm3

Melting Point：

59.3 °C

Boiling Point：

160-162 °C @ Press: 14 Torr

Flash Point：

153-154°C/7mm

Refractive Index：

1.612

Water Solubility：

H2O: insoluble

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep away from water. Keep containers tightly closed.

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

34-36/37

safety instructions：

26-27-28-36/37/39-45

Marks：

Stability/Shelf Life：

Stable, however may violently decompose at temperatures above 125ºC.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338-P310

Hazard Statements：

H314-H335

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Nitrobenzyl bromide Use and Manufacturing

Methods of Manufacturing

General procedure: A mixture of alcohol (0.5 mmol) in the case of solids, which had been powedered for 1-2 min and halosilanes (0.55 mmol) was transferred to a 4 mL screw-capped vial, and stirred at rt or heated at 70-75 °C for 0.5 h-24 h. The progress of the reaction mixture was monitored by TLC. Upon completion of the reaction, the crude reaction mixture was cooled down to the room temperature and volatile product (TMS)General procedure: To 16 (0.6 g, 0.6 mmol) was added dichloromethane (5 mL) in a round-bottom flask. After 10 min, oxalyl chlorideor oxalyl bromide was added (0.6 mmol). The reaction mixture was magnetically stirred at room temperature. Uponcessation of gas evolution, 4 was added (0.5 mmol), and the reaction mixture was heated to reflux. After thereaction was complete according to TLC analysis, the mixture was cooled to room temperature and filtered. Thesolid on the funnel was washed with dichloromethane (3 × 10 mL), and the filtrate was concentrated under reducedpressure to afford the desired product 5 in an essentially pure state based on 1H and 13C NMR spectroscopicanalyses.PBr

Uses

For medicine

Manufacturing Info：

Benzene, 1-(bromomethyl)-3-nitro-: INACTIVE

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:146
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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