(1-isocyanatoethyl)benzene

• ChemBase ID: 58982
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=NC(c1ccccc1)C)=O
• Canonical SMILES: CC(c1ccccc1)N=C=O
• InChI: InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: JJSCUXAFAJEQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isocyanatoethyl)benzene
• IUPAC Traditional name: (1-isocyanatoethyl)benzene
• Synonyms: (1-Isocyanatoethyl)benzene

Database IDs

• CAS Number: 33375-06-3; 1837-73-6
• MDL Number: MFCD06739387
• PubChem SID: 162063745
• PubChem CID: 85760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0984287
• LogD (pH = 7.4): 2.0984287
• Log P: 2.0984287
• Molar Refractivity: 42.3696 cm^3
• Polarizability: 16.338474 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%