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

• ChemBase ID: 297278
• Molecular Formular: C10H6ClF3O3
• Molecular Mass: 266.6010496
• Monoisotopic Mass: 265.99575639
• SMILES: c1cc(c(cc1/C=C/C(=O)O)Cl)OC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C10H6ClF3O3/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1-5H,(H,15,16)/b4-2+
• InChIKey: SCXWBICVJJGFSL-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-Chloro-4-(trifluoromethoxy)cinnamic acid

Database IDs

• MDL Number: MFCD06205341
• PubChem SID: 180682809
• PubChem CID: 66523476

CALCULATED PROPERTIES

• Acid pKa: 3.3323226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019104
• LogD (pH = 7.4): 0.7521909
• Log P: 4.1712427
• Molar Refractivity: 50.935 cm^3
• Polarizability: 20.237078 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%