3-(4-fluorophenyl)-2-methylprop-2-enoic acid

• ChemBase ID: 235161
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=C\c1ccc(F)cc1)(/C(=O)O)\C
• Canonical SMILES: C/C(=C\c1ccc(cc1)F)/C(=O)O
• InChI: InChI=1S/C10H9FO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: AQQMERSMRLTKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-methylprop-2-enoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-methylprop-2-enoic acid
• Synonyms: 3-(4-fluorophenyl)-2-methylprop-2-enoic acid

Database IDs

• MDL Number: MFCD06207018
• PubChem SID: 164291071
• PubChem CID: 5388694

CALCULATED PROPERTIES

• Acid pKa: 4.1141725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2741144
• LogD (pH = 7.4): -0.41563785
• Log P: 2.6743386
• Molar Refractivity: 47.6334 cm^3
• Polarizability: 17.71978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%