(2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 7086
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: c1c(cc(c(c1)/C=C/C(=O)O)C(F)(F)F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H,15,16)/b4-2+
• InChIKey: OREHSCSLACWBTF-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 4-Fluoro-2-(trifluoromethyl)cinnamic acid; 4-Fluoro-2-(trifluoromethyl)cinnamic acid; 4-氟-2-三氟甲基肉桂酸

Database IDs

• CAS Number: 654-95-5; 243977-21-1
• MDL Number: MFCD00236297
• PubChem SID: 160970393
• PubChem CID: 5702896

CALCULATED PROPERTIES

• Acid pKa: 3.3891428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0586841
• LogD (pH = 7.4): -0.2489977
• Log P: 3.1566367
• Molar Refractivity: 49.25 cm^3
• Polarizability: 17.324251 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°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+%