chempirical

Chlorobenzene

C6H5ClCAS 108-90-7112.56 g/mol

Open in Covalent MOL file
Cl
Aryl halide

Properties

Molecular formula
C6H5Cl
Molar mass
112.56 g/mol
Exact mass
112.0080 Da
Density
1.1058 g/mL (at 20 °C)
Melting point
−45.2 °C
Boiling point
131.7 °C
Flash point
27 °C (closed cup)
Water solubility
499 mg/L (25 °C)
logP
2.34Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI, index 602-033-00-1), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P317, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, P501

Identifiers

CAS number
108-90-7
SMILES
Clc1ccccc1
InChIKey
MVPPADPHJFYWMZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

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Names and synonyms

9 names
  • Benzene, chloro-
  • MCB
  • Monochlorobenzene
  • Phenyl chloride
  • Tetrosin SP
  • IP Carrier T 40
  • CP 27
  • NSC 8433
  • Chlorobenezene

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 108-90-7. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with Chlorobenzene

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chloro(2H5)benzene3114-55-4Labelled

Similar compounds

4-Chlorobiphenyl2051-62-965 % similar 1,4-Dichlorobenzene106-46-762 % similar 1,3-Dichlorobenzene541-73-160 % similar 3-Chlorobiphenyl2051-61-858 % similar 4-Chloro-N-phenylaniline1205-71-655 % similar Chlorophenoxybenzene55398-86-255 % similar 4-Chlorophenyl phenyl ether7005-72-355 % similar (4-Chlorophenyl)phenylmethane831-81-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia