1-(3-isocyanatophenyl)ethan-1-one

• ChemBase ID: 27620
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=Nc1cc(C(=O)C)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
• InChIKey: JASTZOAHAWBRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-isocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-isocyanatophenyl)ethanone
• Synonyms: 1-(3-Isocyanatophenyl)ethanone

Database IDs

• CAS Number: 23138-14-9
• MDL Number: MFCD00013866
• PubChem SID: 160990927
• PubChem CID: 312718

CALCULATED PROPERTIES

• Acid pKa: 15.860491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.440449
• LogD (pH = 7.4): 1.440449
• Log P: 1.440449
• Molar Refractivity: 45.5328 cm^3
• Polarizability: 16.380117 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false