1-isothiocyanato-4-methylbenzene

• ChemBase ID: 86980
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: N(=C=S)c1ccc(cc1)C
• Canonical SMILES: S=C=Nc1ccc(cc1)C
• InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
• InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methylbenzene
• IUPAC Traditional name: 4-methylphenylisothiocyanate
• Synonyms: 1-Isothiocyanato-4-methylbenzene; 4-Methylphenyl isothiocyanate; 1-isothiocyanato-4-methylbenzene

Database IDs

• CAS Number: 622-59-3
• MDL Number: MFCD00004813
• PubChem SID: 162074096
• PubChem CID: 12149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5084903
• LogD (pH = 7.4): 3.5084925
• Log P: 3.5084925
• Molar Refractivity: 48.1621 cm^3
• Polarizability: 17.827484 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful