ethyl 3-isocyanato-3-phenylpropanoate

• ChemBase ID: 35900
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(C(=O)OCC)C(N=C=O)c1ccccc1
• Canonical SMILES: CCOC(=O)CC(c1ccccc1)N=C=O
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)8-11(13-9-14)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
• InChIKey: FIILOKZYNQADIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isocyanato-3-phenylpropanoate
• IUPAC Traditional name: ethyl 3-isocyanato-3-phenylpropanoate
• Synonyms: Ethyl 3-isocyanato-3-phenylpropanoate

Database IDs

• MDL Number: MFCD12027414
• PubChem SID: 160999207
• PubChem CID: 25219825

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9593188
• LogD (pH = 7.4): 1.9593188
• Log P: 1.9593188
• Molar Refractivity: 57.9227 cm^3
• Polarizability: 22.646872 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false