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

C₈H₈ClNO₂CAS 84540-59-0185.61 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: 45 °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 damage97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 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

84540-59-0

SMILES

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

InChIKey

DLTKEOYTIZIUKD-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)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

Benzene, 4-(chloromethyl)-1-methyl-2-nitro-
p-Xylene, α4-chloro-2-nitro-
4-Methyl-3-nitrobenzyl chloride
4-Chloromethyl-1-methyl-2-nitro-benzene
4-(Chloromethyl)-2-nitrotoluene

Work with 4-(Chloromethyl)-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methyl-3-nitrobenzenemethanol40870-59-568 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-859 % similar 2,4-Dinitrotoluene121-14-258 % similar 1,4-Dimethyl-2-nitrobenzene89-58-758 % similar 4-Iodo-2-nitrotoluene41252-97-557 % similar 4-Fluoro-1-methyl-2-nitrobenzene446-10-657 % similar 4-Methyl-3-nitroaniline119-32-455 % similar 4-Methyl-3-nitrophenol2042-14-055 % 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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