methyl 2-isocyanato-3-phenylpropanoate

• ChemBase ID: 35937
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=NC(C(=O)OC)Cc1ccccc1)=O
• Canonical SMILES: COC(=O)C(Cc1ccccc1)N=C=O
• InChI: InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
• InChIKey: JOTMMIYKEOOTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isocyanato-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-isocyanato-3-phenylpropanoate
• Synonyms: Methyl N-(oxomethylene)phenylalaninate

Database IDs

• CAS Number: 40203-94-9
• MDL Number: MFCD04038680
• PubChem SID: 160999244
• PubChem CID: 2769481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8063484
• LogD (pH = 7.4): 1.8063484
• Log P: 1.8063484
• Molar Refractivity: 53.3048 cm^3
• Polarizability: 20.816116 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