chempirical

3-Chloro-o-tolyl isothiocyanate

C8H6ClNSCAS 19241-35-1183.65 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
Boiling point
99 °C (at NaN Torr)
logP
3.38Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
19241-35-1
SMILES
Cc1c(Cl)cccc1N=C=S
InChIKey
ZXEZATIRZLJXFU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-chloro-3-isothiocyanato-2-methyl-
  • Isothiocyanic acid, 3-chloro-o-tolyl ester
  • Toluene, 2-chloro-6-isothiocyanato-
  • 3-Chloro-2-methylphenyl isothiocyanate
  • NSC 134676
  • 1-Chloro-3-isothiocyanato-2-methylbenzene

Work with 3-Chloro-o-tolyl 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

2,6-Dichlorophenyl isothiocyanate6590-95-055 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-053 % similar 2-Methylphenyl isothiocyanate614-69-752 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-151 % similar 2,6-Dichlorotoluene118-69-450 % similar N-(3-Chloro-2-methylphenyl)acetamide7463-35-649 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-249 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-946 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-4-methylbenzothiazole3622-32-0 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-9 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-4

Elsewhere

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