2-(3-fluoro-4-phenylphenyl)acetic acid

• ChemBase ID: 169092
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: c1ccccc1c1c(cc(cc1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
• InChIKey: ZLLZRKQQNGBXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-phenylphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-phenylphenyl)acetic acid
• Synonyms: 2-Fluoro-4-biphenylylacetic Acid; 2-Fluoro-4-biphenylacetic Acid; 2-Fluoro-[1,1'-Biphenyl]-4-acetic Acid; (2-Fluoro-4-biphenyl)acetic Acid; 2-(2-Fluoro-[1,1'-biphenyl]-4-yl)acetic acid

Database IDs

• CAS Number: 5001-96-7
• MDL Number: MFCD09840622
• PubChem SID: 162263224
• PubChem CID: 11831237

CALCULATED PROPERTIES

• Acid pKa: 4.3844733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.254994
• LogD (pH = 7.4): 0.50099814
• Log P: 3.4009213
• Molar Refractivity: 62.7182 cm^3
• Polarizability: 25.112549 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Beige to Pale Yellow Solid
• Melting Point: 137-139°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%