chempirical

3-Nitrobenzyl chloride

C7H6ClNO2CAS 619-23-8171.58 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
45–47 °C
Boiling point
175–183 °C (at NaN Torr)
logP
2.33Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
619-23-8
SMILES
O=[N+]([O-])c1cccc(CCl)c1
InChIKey
APGGSERFJKEWFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

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Names and synonyms

6 names
  • Benzene, 1-(chloromethyl)-3-nitro-
  • Toluene, α-chloro-m-nitro-
  • 1-(Chloromethyl)-3-nitrobenzene
  • m-Nitrobenzyl chloride
  • α-Chloro-m-nitrotoluene
  • NSC 9802

Work with 3-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

3,5-Dinitrobenzyl chloride74367-78-568 % similar 3-Nitrobenzyl bromide3958-57-465 % similar 3-Nitrobenzyl alcohol619-25-065 % similar 3-Nitrobenzylamine monohydrochloride26177-43-559 % similar (3-Nitrophenyl)acetonitrile621-50-159 % similar 3-Nitrophenylacetic acid1877-73-256 % similar 2,4-Dinitrobenzyl chloride610-57-154 % similar 1-Fluoro-3-nitrobenzene402-67-553 % 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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