2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid

• ChemBase ID: 7131
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1cc(c(c(c1Cl)CC(=O)O)F)C
• Canonical SMILES: OC(=O)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C9H8ClFO2/c1-5-2-3-7(10)6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: WVPCYTGXJQYSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
• IUPAC Traditional name: (6-chloro-2-fluoro-3-methylphenyl)acetic acid
• Synonyms: 6-Chloro-2-fluoro-3-methylphenylacetic acid; 6-Chloro-2-fluoro-3-methylphenylacetic acid; 6-氯-2-氟-3-甲基苯乙酸

Database IDs

• CAS Number: 261762-93-0
• EC Number: None
• MDL Number: MFCD01631375
• PubChem SID: 160970438
• PubChem CID: 2773689

CALCULATED PROPERTIES

• Acid pKa: 3.518984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.897746
• LogD (pH = 7.4): -0.49846652
• Log P: 2.8711622
• Molar Refractivity: 47.428 cm^3
• Polarizability: 17.95585 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%