1-Chloro-2-methyl-3-nitrobenzene

C₇H₆ClNO₂CAS 83-42-1171.58 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₇H₆ClNO₂
Molar mass: 171.58 g/mol
Exact mass: 171.0087 Da
Melting point: 37.8 °C
Boiling point: 238 °C
logP: 2.56Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed86.3% of notifiers
H315 Causes skin irritation13.7% of notifiers
H319 Causes serious eye irritation13.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure13.7% of notifiers
H411 Toxic to aquatic life with long lasting effects15.7% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

83-42-1

SMILES

Cc1c(Cl)cccc1[N+](=O)[O-]

InChIKey

XCSNRORTQRKCHB-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Benzene, 1-chloro-2-methyl-3-nitro-
Toluene, 2-chloro-6-nitro-
2-Chloro-6-nitrotoluene
6-Chloro-2-nitrotoluene
3-Chloro-2-methylnitrobenzene
3-Chloro-2-methyl-1-nitrobenzene
2-Methyl-3-chloronitrobenzene
NSC 49147
2-Methyl-3-nitrochlorobenzene

Work with 1-Chloro-2-methyl-3-nitrobenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,6-Dinitrotoluene606-20-275 % similar 3-Nitro-o-xylene83-41-068 % similar 2-Nitrochlorobenzene88-73-367 % similar 1,3-Dichloro-2-methyl-4-nitrobenzene29682-46-065 % similar 2-Bromo-6-nitrotoluene55289-35-564 % similar 2-Methyl-3-nitroaniline603-83-864 % similar 2,3-Dichloronitrobenzene3209-22-163 % similar 2-Methyl-3-nitrophenol5460-31-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl chloride100-14-1 2-Chloro-4-nitrotoluene121-86-8 1-Chloro-2-methyl-4-nitrobenzene13290-74-9 2-Amino-6-chlorobenzoic acid2148-56-3 3-Amino-5-chlorobenzoic acid21961-30-8 Methyl 4-chloropicolinate24484-93-3 4-Amino-2-chlorobenzoic acid2457-76-3 4-Amino-3-chlorobenzoic acid2486-71-7

Elsewhere

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