4-isothiocyanatobenzonitrile

• ChemBase ID: 89727
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: N(=C=S)c1ccc(cc1)C#N
• Canonical SMILES: S=C=Nc1ccc(cc1)C#N
• InChI: InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
• InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobenzonitrile
• IUPAC Traditional name: 4-isothiocyanatobenzonitrile
• Synonyms: 4-isothiocyanatobenzonitrile; 4-Cyanophenyl isothiocyanate; 4-Cyanophenylisothiocyanate

Database IDs

• CAS Number: 2719-32-6
• MDL Number: MFCD00041085
• PubChem SID: 162076584
• PubChem CID: 17626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8511662
• LogD (pH = 7.4): 2.8511672
• Log P: 2.8511672
• Molar Refractivity: 48.8425 cm^3
• Polarizability: 17.862232 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 123°C; 119-123°C
• Hydrophobicity(logP): 3.128

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold

Product Information

• Purity: 95%; 97%