methyl 2-(4-fluorophenyl)-2-isocyanatoacetate

• ChemBase ID: 94612
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: Fc1ccc(cc1)C(C(=O)OC)N=C=O
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)N=C=O
• InChI: InChI=1S/C10H8FNO3/c1-15-10(14)9(12-6-13)7-2-4-8(11)5-3-7/h2-5,9H,1H3
• InChIKey: XNVXRNJSAZPBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)-2-isocyanatoacetate
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)-2-isocyanatoacetate
• Synonyms: Methyl 4-fluorophenyl-2-isocyanatoacetate

Database IDs

• MDL Number: MFCD08458059
• PubChem SID: 162081266
• PubChem CID: 44717327

CALCULATED PROPERTIES

• Acid pKa: 19.95982
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6603892
• LogD (pH = 7.4): 1.6603892
• Log P: 1.6603892
• Molar Refractivity: 48.7662 cm^3
• Polarizability: 18.74791 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant