(2Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 232361
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: C(=C\c1ccc(F)cc1)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)F)/C(=O)O
• InChI: InChI=1S/C10H6FNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5-
• InChIKey: OBZAFMILNGLRAL-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(4-fluoro-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD00466853
• PubChem SID: 164288271
• PubChem CID: 2459095

CALCULATED PROPERTIES

• Acid pKa: 1.62281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2778003
• LogD (pH = 7.4): -1.4363734
• Log P: 2.0906467
• Molar Refractivity: 48.3299 cm^3
• Polarizability: 17.613474 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%