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

• ChemBase ID: 296616
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: Cc1cc(ccc1F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C9H9FO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: VZDGZGNZGMJNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-3-methylphenyl)acetic acid
• Synonyms: 4-Fluoro-3-methylphenylacetic acid; 4-氟-3-甲基苯乙酸

Database IDs

• CAS Number: 1000520-92-2
• MDL Number: MFCD09832241
• PubChem SID: 180682147
• PubChem CID: 39103878

CALCULATED PROPERTIES

• Acid pKa: 4.0046315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76208174
• LogD (pH = 7.4): -0.88929003
• Log P: 2.2671175
• Molar Refractivity: 42.6232 cm^3
• Polarizability: 16.00104 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

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: 97%