4-Chloro-1-methyl-2-nitrobenzene

C₇H₆ClNO₂CAS 89-59-8171.58 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: 38 °C
Boiling point: 242 °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 swallowed14.6% of notifiers
H312 Harmful in contact with skin10.4% of notifiers
H315 Causes skin irritation91.7% of notifiers
H319 Causes serious eye irritation91.7% of notifiers
H332 Harmful if inhaled10.4% of notifiers
H335 May cause respiratory irritation79.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure14.6% of notifiers
H411 Toxic to aquatic life with long lasting effects10.4% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

89-59-8

SMILES

Cc1ccc(Cl)cc1[N+](=O)[O-]

InChIKey

SQFLFRQWPBEDHM-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)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, 4-chloro-1-methyl-2-nitro-
Toluene, 4-chloro-2-nitro-
4-Chloro-2-nitrotoluene
p-Chloro-o-nitrotoluene
2-Nitro-4-chlorotoluene
4-Chloro-2-nitro-1-methylbenzene
2-Methyl-5-chloronitrobenzene
NSC 5386
1-Chloro-4-methyl-3-nitrobenzene

Work with 4-Chloro-1-methyl-2-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

4-Chloro-2-methyl-1-nitrobenzene5367-28-281 % similar 4-Chloro-1,2-dinitrobenzene610-40-268 % similar 2,4-Dinitrotoluene121-14-264 % similar 4,5-Dichloro-2-nitrotoluene7494-45-364 % similar 1,4-Dimethyl-2-nitrobenzene89-58-764 % similar 1,4-Dichloro-2-nitrobenzene89-61-264 % similar 4-Iodo-2-nitrotoluene41252-97-562 % similar 4-Fluoro-1-methyl-2-nitrobenzene446-10-662 % 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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