3-isothiocyanatobenzonitrile

• ChemBase ID: 7912
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: c1cc(cc(c1)N=C=S)C#N
• Canonical SMILES: S=C=Nc1cccc(c1)C#N
• InChI: InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
• InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatobenzonitrile
• IUPAC Traditional name: 3-isothiocyanatobenzonitrile
• Synonyms: 3-Cyanophenyl isothiocyanate

Database IDs

• CAS Number: 3125-78-8
• MDL Number: MFCD00041070
• PubChem SID: 160971219
• PubChem CID: 76578

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: 17.862602 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: MOISTURE SENSITIVE, KEEP COLD, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%