3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 296773
• Molecular Formular: C10H8F4O2
• Molecular Mass: 236.1629328
• Monoisotopic Mass: 236.04604238
• SMILES: c1cc(c(cc1C(F)(F)F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C10H8F4O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1,3,5H,2,4H2,(H,15,16)
• InChIKey: QMWPFJAQAQWUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-[2-Fluoro-4-(trifluoromethyl)phenyl]propionic acid; 3-[2-氟-4-(三氟甲基)苯基]丙酸, JRD

Database IDs

• MDL Number: MFCD09025355
• PubChem SID: 180682304
• PubChem CID: 46737485

CALCULATED PROPERTIES

• Acid pKa: 3.5412087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1240898
• LogD (pH = 7.4): -0.28655115
• Log P: 3.0761132
• Molar Refractivity: 48.1567 cm^3
• Polarizability: 17.52034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°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%