2-Chloroethyl phenyl sulfide

C₈H₉ClSCAS 5535-49-9172.67 g/mol

Open in Covalent MOL file

Alkyl halide Sulfide

Properties

Molecular formula: C₈H₉ClS
Molar mass: 172.67 g/mol
Exact mass: 172.0113 Da
Density: 1.182 g/mL (at 23.5 °C)
Melting point: 104 °C
Boiling point: 144.5 °C (at 26 Torr)
logP: 3.02Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed12.8% of notifiers
H311 Toxic in contact with skin87.2% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H331 Toxic if inhaled85.1% of notifiers
H332 Harmful if inhaled12.8% of notifiers
H350 May cause cancer87.2% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

5535-49-9

SMILES

ClCCSc1ccccc1

InChIKey

QDXIHHOPZFCEAP-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

11 names

Benzene, [(2-chloroethyl)thio]-
Sulfide, 2-chloroethyl phenyl
[(2-Chloroethyl)thio]benzene
2-(Phenylthio)ethyl chloride
1-Chloro-2-(phenylthio)ethane
Phenyl half-mustard
NSC 45458
[(2-Chloroethyl)sulfanyl]benzene
2-Chloroethylsulfanylbenzene
2-Chloroethyl-phenylsulfane
((2-Chloroethyl)thio)benzene

Work with 2-Chloroethyl phenyl sulfide

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

1,1′-[1,2-Ethanediylbis(thio)]bis[benzene]622-20-867 % similar Chloromethyl phenyl sulphide7205-91-658 % similar 2-(Phenylthio)ethanol699-12-754 % similar 1,1′-[Methylenebis(thio)]bis[benzene]3561-67-952 % similar Ethyl phenyl sulfide622-38-846 % similar Benzyl phenyl sulfide831-91-446 % similar Phenylethyl chloride622-24-244 % similar 2-(Phenylthio)acetonitrile5219-61-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloro-2-methyl-3-(methylthio)benzene82961-52-2 4-(Methylthio)benzyl chloride874-87-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook