3-cyanobenzoyl isothiocyanate

• ChemBase ID: 270129
• Molecular Formular: C9H4N2OS
• Molecular Mass: 188.20586
• Monoisotopic Mass: 188.00443376
• SMILES: C(=O)(N=C=S)c1cc(C#N)ccc1
• Canonical SMILES: S=C=NC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C9H4N2OS/c10-5-7-2-1-3-8(4-7)9(12)11-6-13/h1-4H
• InChIKey: OVKTYQBGGSXELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzoyl isothiocyanate
• IUPAC Traditional name: 3-cyanobenzoyl isothiocyanate
• Synonyms: 3-cyanobenzoyl isothiocyanate

Database IDs

• MDL Number: MFCD12188959
• PubChem SID: 164326039
• PubChem CID: 43514632

CALCULATED PROPERTIES

• Molar Refractivity: 52.1904 cm^3
• Polarizability: 19.762434 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0927496
• LogD (pH = 7.4): 2.0927496
• Log P: 2.0927496

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%