2-(Chloromethyl)-1-methyl-4-nitrobenzene

HCID 187952

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Basic information

CAS: 58966-24-8
Standard SMILES: Cc1ccc([N+](=O)[O-])cc1CCl
InChIKey: HBCZMIJXNQCIDC-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.02435618

Overview

2-methyl-5-nitrobenzyl chloride is a C-nitro compound.

Names & identifiers

Preferred name: 2-(Chloromethyl)-1-methyl-4-nitrobenzene
IUPAC: 2-(chloromethyl)-1-methyl-4-nitrobenzene
English name: 2-(Chloromethyl)-1-methyl-4-nitrobenzene
Molecular formula: C8H8ClNO2
Molecular weight: 185.61

Names & synonyms

2-(chloromethyl)-1-methyl-4-nitrobenzene58966-24-8Benzene, 2-(chloromethyl)-1-methyl-4-nitro-DTXSID10207705RefChem:460152DTXCID20130196859-307-02-Methyl-5-nitrobenzyl chloride2-(chloromethyl)-1-methyl-4-nitro-benzeneSCHEMBL3075925SCHEMBL29796062CHEBI:220551

Show more names

Benzene, 2-(chloromethyl)-1-methyl-4-nitro- (9CI)

HBCZMIJXNQCIDC-UHFFFAOYSA-NAKOS004908106CS-0231519EN300-1086437

Database identifiers

CAS: 58966-24-8
PubChem CID: 187952
DTXSID: DTXSID10207705
ChEBI: CHEBI:220551
EC Number: 859-307-0

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 50 °C · 50 °C
Boiling point: 169 °C · 169 °C(Press: 14 Torr)
Density: 1.277 · 1.277±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 302 · H302-H335-H314
Precautionary statements: 260 · P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H302-H335-H314
Precautionary statements: P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501