Chloro(2H5)benzene

C₆D₅ClCAS 3114-55-4117.59 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆D₅Cl
Molar mass: 117.59 g/mol
Exact mass: 117.0394 Da
logP: 2.34Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor90% of notifiers
H315 Causes skin irritation10% of notifiers
H332 Harmful if inhaled90% of notifiers
H411 Toxic to aquatic life with long lasting effects90% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

3114-55-4

SMILES

[2H]c1c([2H])c([2H])c(Cl)c([2H])c1[2H]

InChIKey

MVPPADPHJFYWMZ-RALIUCGRSA-N

InChI

InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

Weigh it out

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

Names and synonyms

6 names

Chlorobenzene-D5
Benzene-1,2,3,4,5-d5, 6-chloro-
Benzene-d5, chloro-
6-Chlorobenzene-1,2,3,4,5-d5
Perdeuteriochlorobenzene
Chloropentadeuterobenzene

Work with Chloro(2H5)benzene

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

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.

Chlorobenzene108-90-7Unlabelled

Similar compounds

1,4-Dichlorobenzene-D43855-82-162 % similar 1,2-Dichlorobenzene-D42199-69-144 % similar Benzen-2,3,4,5,6-d5-amine4165-61-141 % similar Phenyl-D5-boronic acid215527-70-135 % similar (2H8)Naphthalene1146-65-233 % similar Phen-2,3,4,5,6-d5-ol-d13127-88-333 % similar Toluene-D82037-26-533 % similar Bromobenzene-D54165-57-533 % similar

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

Elsewhere

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