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

• ChemBase ID: 7526
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1c(c(cc(c1)CC(=O)O)F)C
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C9H9FO2/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: YECYDEGFKJWADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261951-74-0
• EC Number: None
• MDL Number: MFCD01631536
• PubChem SID: 160970833
• PubChem CID: 2774618

CALCULATED PROPERTIES

• Acid pKa: 4.0042176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7616846
• LogD (pH = 7.4): -0.8895284
• Log P: 2.2671175
• Molar Refractivity: 42.6232 cm^3
• Polarizability: 16.000996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: IRRITANT; 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%