2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 7415
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1c(cc(c(c1)CC(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)
• InChIKey: LUIOBGWYVHPKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Fluoro-4-(trifluoromethyl)phenylacetic acid; 2-Fluoro-4-(trifluoromethyl)-phenylacetic acid; 4-(Carboxymethyl)-3-fluorobenzotrifluoride; 2-Fluoro-4-(trifluoromethyl)phenylacetic acid; 2-氟-4-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 209991-64-0
• MDL Number: MFCD00061186
• PubChem SID: 160970722
• PubChem CID: 3863567

CALCULATED PROPERTIES

• Acid pKa: 3.2867844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43615544
• LogD (pH = 7.4): -0.7973218
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.755146 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°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%; 98%