chempirical

3-Methylphenyl isothiocyanate

C8H7NSCAS 621-30-7149.21 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C8H7NS
Molar mass
149.21 g/mol
Exact mass
149.0299 Da
Melting point
239 °C
Boiling point
243 °C
logP
2.73Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
621-30-7
SMILES
Cc1cccc(N=C=S)c1
InChIKey
BDPQUWSFKCFOST-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-isothiocyanato-3-methyl-
  • Isothiocyanic acid, m-tolyl ester
  • 1-Isothiocyanato-3-methylbenzene
  • m-Tolyl isothiocyanate
  • m-Methylphenyl isothiocyanate
  • 3-Tolyl isothiocyanate

Work with 3-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

3-Methylphenyl isocyanate621-29-463 % similar Phenyl isothiocyanate103-72-059 % similar 3-Chlorophenyl isothiocyanate2392-68-958 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 3-Bromophenyl isothiocyanate2131-59-156 % similar 3-Ethylphenyl isothiocyanate19241-20-456 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-256 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-953 % 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 2-Methylphenyl isothiocyanate614-69-7 P-Tolyl isothiocyanate622-59-3 Benzyl isothiocyanate622-78-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook