chempirical

2-Chloro-6-methylphenyl isothiocyanate

C8H6ClNSCAS 19241-34-0183.65 g/mol

Open in Covalent MOL file
ClNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C8H6ClNS
Molar mass
183.65 g/mol
Exact mass
182.9909 Da
logP
3.38Crippen 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
19241-34-0
SMILES
CC1=C(C(=CC=C1)Cl)N=C=S
InChIKey
MLQPKPCDKLACIG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Work with 2-Chloro-6-methylphenyl 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-Isothiocyanato-1,3-dimethylbenzene19241-16-875 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-071 % similar 2-Chloro-6-methylphenyl isocyanate40398-01-464 % similar 2-Ethyl-6-methylphenyl isothiocyanate66609-04-958 % similar 2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-552 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-252 % similar 2-Chlorophenyl isothiocyanate2740-81-052 % similar 2,4,6-Trimethylphenyl isothiocyanate6095-82-552 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 (4-Chlorophenylthio)acetonitrile18527-19-0 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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