3-fluoro-4-phenylbenzoic acid

• ChemBase ID: 139416
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1ccc(cc1)c1ccc(cc1F)C(=O)O
• Canonical SMILES: Fc1cc(ccc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: PFKITESTTSWHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-phenylbenzoic acid
• IUPAC Traditional name: 3-fluoro-4-phenylbenzoic acid
• Synonyms: 2-Fluorobiphenyl-4-carboxylic acid; 2-氟联苯基-4-羧酸

Database IDs

• CAS Number: 137045-30-8
• MDL Number: MFCD05664334
• PubChem SID: 24881619; 162233664
• PubChem CID: 16217493

CALCULATED PROPERTIES

• Acid pKa: 3.8350692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7524236
• LogD (pH = 7.4): 0.17483038
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.246986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-227 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: FC6H3(C6H5)CO2H

DETAILS

Sigma Aldrich - 596221

Packaging
1 g in glass bottle