(2E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 250016
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)F)O
• Canonical SMILES: COc1ccc(cc1F)/C=C/C(=O)O
• InChI: InChI=1S/C10H9FO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• InChIKey: VKZYEBQHWQTZKA-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-fluoro-4-methoxyphenyl)acrylic acid

Database IDs

• CAS Number: 630424-79-2
• MDL Number: MFCD03002809
• PubChem SID: 164305926
• PubChem CID: 6235526

CALCULATED PROPERTIES

• Acid pKa: 3.6811543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30410454
• LogD (pH = 7.4): -1.191851
• Log P: 2.1211169
• Molar Refractivity: 49.7395 cm^3
• Polarizability: 18.444834 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%