chempirical

2-Nitrobenzyl chloride

C7H6ClNO2CAS 612-23-7171.58 g/mol

Open in Covalent MOL file
ON+O−Cl
Alkyl halideNitro

Properties

Molecular formula
C7H6ClNO2
Molar mass
171.58 g/mol
Exact mass
171.0087 Da
Melting point
51 °C
logP
2.33Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
612-23-7
SMILES
O=[N+]([O-])c1ccccc1CCl
InChIKey
BXCBUWKTXLWPSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

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Names and synonyms

6 names
  • Benzene, 1-(chloromethyl)-2-nitro-
  • Toluene, α-chloro-o-nitro-
  • 1-(Chloromethyl)-2-nitrobenzene
  • o-Nitrobenzyl chloride
  • α-Chloro-o-nitrotoluene
  • NSC 66500

Work with 2-Nitrobenzyl chloride

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

2,2′-Dinitrodibenzyl16968-19-769 % similar 1-(Chloromethyl)-2-methyl-3-nitrobenzene60468-54-468 % similar 2-Nitrobenzyl alcohol612-25-965 % similar 2-Nitrobenzyl bromide3958-60-963 % similar 1-Ethyl-2-nitrobenzene612-22-663 % similar 2,4-Dinitrobenzyl chloride610-57-162 % similar 1,2-Dinitrobenzene528-29-059 % similar 2-Nitrobenzeneethanol15121-84-359 % 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

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