4-Nitrobenzyl chloride

C7H6ClNO2CAS 100-14-1171.58 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
Density
1.5647 g/mL
Melting point
71 °C
Boiling point
71–72 °C
Water solubility
insoluble
logP
2.33Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
100-14-1
SMILES
O=[N+]([O-])c1ccc(CCl)cc1
InChIKey
KGCNHWXDPDPSBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Weigh it out

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

Names and synonyms

11 names
  • Benzene, 1-(chloromethyl)-4-nitro-
  • Toluene, α-chloro-p-nitro-
  • 1-(Chloromethyl)-4-nitrobenzene
  • α-Chloro-p-nitrotoluene
  • p-Nitrobenzyl chloride
  • 4-(Chloromethyl)nitrobenzene
  • p-(Chloromethyl)nitrobenzene
  • α-Chloro-4-nitrotoluene
  • 4-Nitrophenylmethyl chloride
  • 4-Chloromethyl-1-nitrobenzene
  • NSC 9803

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

Similar compounds

1,2-Bis(4-nitrophenyl)ethane736-30-169 % similar 3,5-Dinitrobenzyl chloride74367-78-566 % similar 1,4-Dinitrobenzene100-25-463 % similar Alpha-Chloro-m-nitrotoluene619-23-863 % similar 4-Nitrobenzyl bromide100-11-860 % similar 1-Ethyl-4-nitrobenzene100-12-960 % similar 4-Nitrobenzyl fluoride500-11-860 % similar 4-Nitrobenzyl alcohol619-73-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 2-Chloro-6-methylpyridine-4-carboxylic acid25462-85-5

Elsewhere

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