2-[3-fluoro-2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 296777
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1cc(c(c(c1)F)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C9H6F4O2/c10-6-3-1-2-5(4-7(14)15)8(6)9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: MQDCRGGUZQIVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-fluoro-2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Fluoro-2-(trifluoromethyl)phenylacetic acid; 3-氟-2-(三氟甲基)苯乙酸, JRD

Database IDs

• CAS Number: 897940-14-6
• MDL Number: MFCD09832251
• PubChem SID: 180682308
• PubChem CID: 20112130

CALCULATED PROPERTIES

• Acid pKa: 3.2887697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43803728
• LogD (pH = 7.4): -0.79691064
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.754915 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°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%