chempirical

P-Tolyl isothiocyanate

C8H7NSCAS 622-59-3149.21 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
25–26 °C
Boiling point
237 °C
logP
2.73Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
622-59-3
SMILES
Cc1ccc(N=C=S)cc1
InChIKey
ABQKHKWXTUVKGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)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-4-methyl-
  • Isothiocyanic acid, p-tolyl ester
  • 1-Isothiocyanato-4-methylbenzene
  • 4-Methylphenyl isothiocyanate
  • p-Methylphenyl isothiocyanate
  • 4-Tolyl isothiocyanate

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

Similar compounds

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Isothiocyanatobenzenamine15191-25-056 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar 4-Methylphenyl isocyanate622-58-256 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-955 % similar 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-855 % 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 3-Methylphenyl isothiocyanate621-30-7 Benzyl isothiocyanate622-78-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook