1-isocyanato-3-(propan-2-yl)benzene

• ChemBase ID: 239419
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(=Nc1cc(C(C)C)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C10H11NO/c1-8(2)9-4-3-5-10(6-9)11-7-12/h3-6,8H,1-2H3
• InChIKey: IVLLJZFRQMSRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isocyanato-3-isopropylbenzene
• Synonyms: 1-isocyanato-3-(propan-2-yl)benzene

Database IDs

• MDL Number: MFCD18269663
• PubChem SID: 164295329
• PubChem CID: 14955967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1278105
• LogD (pH = 7.4): 3.1278107
• Log P: 3.1278107
• Molar Refractivity: 49.3208 cm^3
• Polarizability: 18.079119 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.882

Product Information

• Purity: 95%