chempirical

2-Chlorophenyl isothiocyanate

C7H4ClNSCAS 2740-81-0169.63 g/mol

Open in Covalent MOL file
NSCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4ClNS
Molar mass
169.63 g/mol
Exact mass
168.9753 Da
logP
3.07Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2740-81-0
SMILES
C1=CC=C(C(=C1)N=C=S)Cl
InChIKey
DASSPOJBUMBXLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

1 names
  • 1-Chloro-2-isothiocyanatobenzene

Work with 2-Chlorophenyl isothiocyanate

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

2,3-Dichlorophenyl isothiocyanate6590-97-271 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-167 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-363 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-163 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-063 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-061 % similar 2-Chlorophenyl isocyanate3320-83-059 % similar 1-Naphthyl isothiocyanate551-06-457 % similar

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

Same formula

4-Chlorophenyl isothiocyanate2131-55-7 3-Chlorophenyl isothiocyanate2392-68-9 4-Chlorothieno[3,2-c]pyridine27685-94-5 2-Chlorobenzothiazole615-20-3 7-Chlorothieno[3,2-B]pyridine69627-03-8 3-Chloro-1,2-benzisothiazole7716-66-7

Elsewhere

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