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

• ChemBase ID: 31363
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(c(cc(cc1)F)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C9H9FO2/c1-6-4-8(10)3-2-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: KOZXQTAPRQFRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 407640-40-8
• EC Number: None
• MDL Number: MFCD00049318
• PubChem SID: 160994670
• PubChem CID: 5016950

CALCULATED PROPERTIES

• Acid pKa: 3.986896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74505067
• LogD (pH = 7.4): -0.89942044
• Log P: 2.2671175
• Molar Refractivity: 42.6232 cm^3
• Polarizability: 15.999894 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%