Alpha-Chloro-2-methyl-3-nitrotoluene

C₈H₈ClNO₂CAS 60468-54-4185.61 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₈H₈ClNO₂
Molar mass: 185.61 g/mol
Exact mass: 185.0244 Da
Melting point: 43–44 °C
logP: 2.64Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage95.2% of notifiers
H335 May cause respiratory irritation92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

60468-54-4

SMILES

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

InChIKey

XZNDXQGZPOZITR-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3

Weigh it out

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

Names and synonyms

5 names

1-(Chloromethyl)-2-methyl-3-nitrobenzene
Benzene, 1-(chloromethyl)-2-methyl-3-nitro-
α1-Chloro-3-nitro-o-xylene
2-Methyl-3-nitrobenzyl chloride
1-Chloromethyl-2-methyl-3-nitrobenzene

Work with Alpha-Chloro-2-methyl-3-nitrotoluene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-3-nitrobenzenemethanol23876-13-371 % similar 2-Nitrobenzyl chloride612-23-768 % similar 2,6-Dinitrotoluene606-20-266 % similar 1-Chloro-2-methyl-3-nitrobenzene83-42-161 % similar 3-Nitro-o-xylene83-41-060 % similar 2-Methyl-3-nitrobenzeneacetic acid23876-15-560 % similar N,N-Dipropyl-2-methyl-3-nitrophenylethanamine91374-23-157 % similar 2-Bromo-6-nitrotoluene55289-35-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-6 Ethyl chloronicotinate1452-94-4 2-Amino-5-chloro-3-methylbenzoic acid20776-67-4 Ethyl 6-chloropicolinate21190-89-6 Methyl 2-Chloro-6-methylisonicotinate3998-90-1 Methyl 3-amino-4-chlorobenzoate40872-87-5 Methyl-5-amino-2-chlorobenzoate42122-75-8

Elsewhere

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