3-methylbenzoyl isocyanate

• ChemBase ID: 277583
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(N=C=O)c1cc(ccc1)C
• Canonical SMILES: O=C=NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C9H7NO2/c1-7-3-2-4-8(5-7)9(12)10-6-11/h2-5H,1H3
• InChIKey: NJFVOTWKXBGOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzoyl isocyanate
• IUPAC Traditional name: 3-methylbenzoyl isocyanate
• Synonyms: 3-methylbenzoyl isocyanate

Database IDs

• MDL Number: MFCD09802912
• PubChem SID: 164333493
• PubChem CID: 12626534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6378052
• LogD (pH = 7.4): 1.6378052
• Log P: 1.6378052
• Molar Refractivity: 43.5191 cm^3
• Polarizability: 16.324558 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%