2-isocyanato-5-methylbenzonitrile

• ChemBase ID: 263509
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1(C#N)c(N=C=O)ccc(c1)C
• Canonical SMILES: O=C=Nc1ccc(cc1C#N)C
• InChI: InChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)8(4-7)5-10/h2-4H,1H3
• InChIKey: UHCMDRMRFYQMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-5-methylbenzonitrile
• IUPAC Traditional name: 2-isocyanato-5-methylbenzonitrile
• Synonyms: 2-isocyanato-5-methylbenzonitrile

Database IDs

• MDL Number: MFCD09042520
• PubChem SID: 164319419
• PubChem CID: 16768912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.252319
• LogD (pH = 7.4): 2.252319
• Log P: 2.252319
• Molar Refractivity: 45.8928 cm^3
• Polarizability: 16.236607 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%