4-Chlorobenzyl chloride
Properties
- Molecular formula
- C7H6Cl2
- Molar mass
- 161.02 g/mol
- Exact mass
- 159.9847 Da
- Density
- 1.388 g/mL (at 20 °C)
- Melting point
- 31 °C
- Boiling point
- 223 °C
- logP
- 3.08Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 1
Hazards
Danger
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled87.5% of notifiers
- H302 Harmful if swallowed96.9% of notifiers
- H312 Harmful in contact with skin96.9% of notifiers
- H314 Causes severe skin burns and eye damage11.5% of notifiers
- H317 May cause an allergic skin reaction92.7% of notifiers
- H319 Causes serious eye irritation38.5% of notifiers
- H332 Harmful if inhaled96.9% of notifiers
- H411 Toxic to aquatic life with long lasting effects96.9% of notifiers
Aggregated from 96 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P333+P317, P337+P317, P362+P364, P363, P391, P405, P501
Identifiers
CAS number
104-83-6SMILES
ClCc1ccc(Cl)cc1InChIKey
JQZAEUFPPSRDOP-UHFFFAOYSA-NInChI
InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.39 (m, J = 7.7 Hz, 2H), 7.34 (m, J = 7.7 Hz, 2H), 4.62 (s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.5, 134.6, 129.4, 128.8, 47.5.[M + H]+
[M + H]+ Calcd for C7H7Cl2 160.9919[M + Na]+
[M + Na]+ Calcd for C7H6Cl2Na 182.9739[M − H]−
[M − H]− Calcd for C7H5Cl2 158.9774Elemental analysis
Anal. Calcd for C7H6Cl2: C, 52.21; H, 3.76.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
13 names · show all
- Benzene, 1-chloro-4-(chloromethyl)-
- Toluene, p,α-dichloro-
- 1-Chloro-4-(chloromethyl)benzene
- p,α-Dichlorotoluene
- p-Chlorobenzyl chloride
- α,p-Dichlorotoluene
- α,4-Dichlorotoluene
- (4-Chlorophenyl)methyl chloride
- p-Chlorophenylmethyl chloride
- 1-(Chloromethyl)-4-chlorobenzene
- NSC 34032
- 4-Chloro-1-(chloromethyl)benzene
- 4-Chloromethylchlorobenzene
Work with 4-Chlorobenzyl 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
Alpha,alpha'-Dichloro-p-xylene623-25-671 % similar
4,4′-Bis(chloromethyl)biphenyl1667-10-360 % similar
1,3-Dichloro-5-(chloromethyl)benzene3290-06-055 % similar
4-Fluorobenzyl chloride352-11-455 % similar
1,4-Dichlorobenzene106-46-753 % similar
Benzyl chloride100-44-752 % similar
4-Methylbenzyl chloride104-82-552 % similar
4-Chlorobenzylamine104-86-952 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.