(2Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 295712
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: c1cc(cc(c1)OC(F)(F)F)/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4-
• InChIKey: CLKZZEYGXRWYNI-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(Trifluoromethoxy)cinnamic acid; 3-(三氟甲氧基)苯丙烯酸

Database IDs

• CAS Number: 168833-80-5
• EC Number: 000-000-0
• MDL Number: MFCD00066337
• PubChem SID: 180681243
• PubChem CID: 7567629

CALCULATED PROPERTIES

• Acid pKa: 3.1982613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2882717
• LogD (pH = 7.4): 0.121449545
• Log P: 3.5671978
• Molar Refractivity: 46.1302 cm^3
• Polarizability: 18.216722 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 96%