4-Chloro-3-nitrotoluene

C₇H₆ClNO₂CAS 89-60-1171.58 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: 7 °C
Boiling point: 261 °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 swallowed90% of notifiers
H312 Harmful in contact with skin12% of notifiers
H315 Causes skin irritation14% of notifiers
H319 Causes serious eye irritation14% of notifiers
H332 Harmful if inhaled12% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure16% of notifiers
H411 Toxic to aquatic life with long lasting effects12% of notifiers

Aggregated from 50 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, P501

Identifiers

CAS number

89-60-1

SMILES

Cc1ccc(Cl)c([N+](=O)[O-])c1

InChIKey

NWESJZZPAJGHRZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

8 names

Benzene, 1-chloro-4-methyl-2-nitro-
Toluene, 4-chloro-3-nitro-
1-Chloro-4-methyl-2-nitrobenzene
3-Nitro-4-chlorotoluene
2-Chloro-5-methylnitrobenzene
1-Chloro-2-nitro-4-methylbenzene
2-Chloro-5-methyl-1-nitrobenzene
NSC 60721

Work with 4-Chloro-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloro-4-methyl-1-nitrobenzene38939-88-777 % similar 3,4-Dinitrotoluene610-39-968 % similar 1,4-Dimethyl-2-nitrobenzene89-58-764 % similar 1,4-Dichloro-2-nitrobenzene89-61-264 % similar 2,4-Dinitrochlorobenzene97-00-764 % similar 1-Chloro-4-fluoro-2-nitrobenzene345-17-562 % similar 2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-361 % similar 4-Methyl-2-nitrophenol119-33-560 % 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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