4-fluoro-2,6-dimethylbenzoic acid

• ChemBase ID: 100446
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(c1c(cc(cc1C)F)C)O
• Canonical SMILES: OC(=O)c1c(C)cc(cc1C)F
• InChI: InChI=1S/C9H9FO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: PQYFAAZGSGZNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,6-dimethylbenzoic acid
• IUPAC Traditional name: 4-fluoro-2,6-dimethylbenzoic acid
• Synonyms: 2-Carboxy-5-fluoro-m-xylene; 2,6-Dimethyl-4-fluorobenzoic acid 97%; 2,6-Dimethyl-4-fluorobenzoic acid

Database IDs

• CAS Number: 16633-50-4
• MDL Number: MFCD06208279
• PubChem SID: 162087780
• PubChem CID: 8167074

CALCULATED PROPERTIES

• Acid pKa: 3.9816198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2732373
• LogD (pH = 7.4): -0.3691439
• Log P: 2.8003736
• Molar Refractivity: 43.613 cm^3
• Polarizability: 15.905033 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%