methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate

• ChemBase ID: 283074
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: C(=C\c1cc(F)ccc1)(\C(=O)OC)/C#N
• Canonical SMILES: N#C/C(=C/c1cccc(c1)F)/C(=O)OC
• InChI: InChI=1S/C11H8FNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3
• InChIKey: XNBTUEPNFFWRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate
• Synonyms: methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate

Database IDs

• MDL Number: MFCD01329254
• PubChem SID: 180668605
• PubChem CID: 19183357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4698741
• LogD (pH = 7.4): 2.4698741
• Log P: 2.4698741
• Molar Refractivity: 53.099 cm^3
• Polarizability: 19.677979 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%