chempirical

2-Methylphenyl isothiocyanate

C8H7NSCAS 614-69-7149.21 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C8H7NS
Molar mass
149.21 g/mol
Exact mass
149.0299 Da
Density
1.12 g/mL
Melting point
236 °C
Boiling point
238–240 °C
logP
2.73Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
614-69-7
SMILES
Cc1ccccc1N=C=S
InChIKey
JYKYYPPZLPVIBY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-isothiocyanato-2-methyl-
  • Isothiocyanic acid, o-tolyl ester
  • 1-Isothiocyanato-2-methylbenzene
  • o-Tolyl isothiocyanate
  • o-Methylphenyl isothiocyanate
  • 2-Tolyl isothiocyanate
  • NSC 220230

Work with 2-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromo-2-isothiocyanatobenzene13037-60-061 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-861 % similar 2-Methylphenyl isocyanate614-68-659 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-755 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-255 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-455 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-955 % similar 2-Fluorophenyl isothiocyanate38985-64-753 % similar

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

Same formula

2-Methylbenzothiazole120-75-2 Tropeolin3012-37-1 2-(Phenylthio)acetonitrile5219-61-4 3-Methylphenyl isothiocyanate621-30-7 P-Tolyl isothiocyanate622-59-3 Benzyl isothiocyanate622-78-6

Elsewhere

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