chempirical

2-Chloro-1-methyl-3-nitrobenzene

C7H6ClNO2CAS 3970-40-9171.58 g/mol

Open in Covalent MOL file
N+OO−Cl
Aryl halideNitro

Properties

Molecular formula
C7H6ClNO2
Molar mass
171.58 g/mol
Exact mass
171.0087 Da
Melting point
17 °C
logP
2.56Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
3970-40-9
SMILES
Cc1cccc([N+](=O)[O-])c1Cl
InChIKey
XTSGZXRUCAWXKY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 2-chloro-1-methyl-3-nitro-
  • Toluene, 2-chloro-3-nitro-
  • 2-Chloro-3-nitrotoluene
  • 2-Chloro-3-methylnitrobenzene
  • NSC 87550
  • 2-Chloro-3-methyl-1-nitrobenzene

Work with 2-Chloro-1-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Nitro-O-xylene83-41-068 % similar 2-Nitrotoluene88-72-267 % similar 2,3-Dinitrotoluene602-01-766 % similar 2,3-Dichloronitrobenzene3209-22-163 % similar 2-Methyl-6-nitrophenol13073-29-562 % similar 2-Chloro-6-methyl-3-nitrophenol39183-20-561 % similar 1-Bromo-2-chloro-3-nitrobenzene3970-37-461 % similar 2-Chloro-1-fluoro-3-nitrobenzene21397-07-959 % 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 4-Amino-2-chlorobenzoic acid2457-76-3 4-Amino-3-chlorobenzoic acid2486-71-7 3-Amino-4-chlorobenzoic acid2840-28-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook