ethyl 4-isocyanatobenzoate

• ChemBase ID: 100971
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=Nc1ccc(C(=O)OCC)cc1)=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
• InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isocyanatobenzoate
• IUPAC Traditional name: ethyl 4-isocyanatobenzoate
• Synonyms: ethyl 4-isocyanatobenzoate

Database IDs

• CAS Number: 30806-83-8
• MDL Number: MFCD00002027
• PubChem SID: 162087858
• PubChem CID: 589805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2430863
• LogD (pH = 7.4): 2.2430863
• Log P: 2.2430863
• Molar Refractivity: 51.9039 cm^3
• Polarizability: 18.930197 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%