methyl 3-(4-fluorophenyl)-2-isocyanatopropanoate

• ChemBase ID: 94611
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: Fc1ccc(cc1)CC(C(=O)OC)N=C=O
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)F)N=C=O
• InChI: InChI=1S/C11H10FNO3/c1-16-11(15)10(13-7-14)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3
• InChIKey: LGHLKJBYUBBGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorophenyl)-2-isocyanatopropanoate
• IUPAC Traditional name: methyl 3-(4-fluorophenyl)-2-isocyanatopropanoate
• Synonyms: Methyl 3-(4-fluorophenyl)-2-isocyanatopropionate

Database IDs

• MDL Number: MFCD08458058
• PubChem SID: 162081265
• PubChem CID: 44717326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9490504
• LogD (pH = 7.4): 1.9490504
• Log P: 1.9490504
• Molar Refractivity: 53.5212 cm^3
• Polarizability: 20.569159 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant