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

• ChemBase ID: 296668
• Molecular Formular: C10H6ClF3O2
• Molecular Mass: 250.6016496
• Monoisotopic Mass: 250.00084177
• SMILES: c1cc(c(cc1/C=C/C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2+
• InChIKey: JERIPOGIKJJMJU-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 3-Chloro-4-(trifluoromethyl)cinnamic acid, JRD; 3-氯-4-(三氟甲基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD11519328
• PubChem SID: 180682199
• PubChem CID: 60138057

CALCULATED PROPERTIES

• Acid pKa: 3.414919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5446786
• LogD (pH = 7.4): 0.21888325
• Log P: 3.6179795
• Molar Refractivity: 53.8384 cm^3
• Polarizability: 19.432243 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°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: P280G-P305+P351+P338

Product Information

• Purity: 97%