ethyl 2-(4-isocyanatophenyl)acetate

• ChemBase ID: 27605
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=Nc1ccc(CC(=O)OCC)cc1)=O
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)N=C=O
• InChI: InChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3
• InChIKey: WJCNECDZVRTPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-isocyanatophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-isocyanatophenyl)acetate
• Synonyms: Ethyl (4-isocyanatophenyl)acetate

Database IDs

• CAS Number: 827629-60-7
• MDL Number: MFCD09971933
• PubChem SID: 160990912
• PubChem CID: 25218976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0232518
• LogD (pH = 7.4): 2.0232518
• Log P: 2.0232518
• Molar Refractivity: 55.9553 cm^3
• Polarizability: 20.786758 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false