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

• ChemBase ID: 93494
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: Fc1cccc(c1C)CC(=O)O
• Canonical SMILES: Cc1c(CC(=O)O)cccc1F
• InChI: InChI=1S/C9H9FO2/c1-6-7(5-9(11)12)3-2-4-8(6)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: ZESQUNYKCICBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 500912-16-3
• EC Number: None
• MDL Number: MFCD03788545
• PubChem SID: 162080179
• PubChem CID: 2779247

CALCULATED PROPERTIES

• Acid pKa: 4.0073924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7647319
• LogD (pH = 7.4): -0.887697
• Log P: 2.2671175
• Molar Refractivity: 42.6232 cm^3
• Polarizability: 16.001205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%