ethyl 2-isocyanato-3-phenylpropanoate

• ChemBase ID: 302218
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: CCOC(=O)C(Cc1ccccc1)N=C=O
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N=C=O
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)11(13-9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
• InChIKey: LHLIGPDDSKJRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanato-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-isocyanato-3-phenylpropanoate
• Synonyms: 2-Isocyanato-3-phenylpropionic acid ethyl ester; Ethyl 2-isocyanato-3-phenylpropionate; 2-异氰酰-3-苯基丙酸乙酯

Database IDs

• CAS Number: 87543-80-4
• MDL Number: MFCD00082663
• Beilstein Number: 1247955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1631565
• LogD (pH = 7.4): 2.1631565
• Log P: 2.1631565
• Molar Refractivity: 58.0534 cm^3
• Polarizability: 22.650345 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152°C/10mm
• Refractive Index: 1.5040

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%