(2E)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 296818
• Molecular Formular: C11H9F3O4
• Molecular Mass: 262.1819696
• Monoisotopic Mass: 262.04529343
• SMILES: COc1ccc(cc1/C=C/C(=O)O)OC(F)(F)F
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C11H9F3O4/c1-17-9-4-3-8(18-11(12,13)14)6-7(9)2-5-10(15)16/h2-6H,1H3,(H,15,16)/b5-2+
• InChIKey: XFIOOWSZDHARSN-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 2-Methoxy-5-(trifluoromethoxy)cinnamic acid, JRD; 2-甲氧基-5-(三氟甲氧基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD09832350
• PubChem SID: 180682349
• PubChem CID: 46737667

CALCULATED PROPERTIES

• Acid pKa: 3.6744673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5860553
• LogD (pH = 7.4): 0.09394643
• Log P: 3.4095266
• Molar Refractivity: 52.5934 cm^3
• Polarizability: 20.781464 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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