4-fluoro-3,5-dimethylbenzoic acid

• ChemBase ID: 260418
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(C(=O)O)cc(c(c(c1)C)F)C
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C9H9FO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H,11,12)
• InChIKey: MIKQQYBBVDHPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3,5-dimethylbenzoic acid
• Synonyms: 4-Fluoro-3,5-dimethylbenzoic acid; 4-fluoro-3,5-dimethylbenzoic acid; 4-氟-3,5-二甲基苯甲酸

Database IDs

• MDL Number: MFCD00184969
• PubChem SID: 164316328
• PubChem CID: 17750710

CALCULATED PROPERTIES

• Acid pKa: 4.2278104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5079718
• LogD (pH = 7.4): -0.21396892
• Log P: 2.8003736
• Molar Refractivity: 43.613 cm^3
• Polarizability: 15.905528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C
• Hydrophobicity(logP): 3.124

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%