(2E)-3-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 296895
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: Cc1ccc(c(c1)/C=C/C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c1-7-2-4-9(11(12,13)14)8(6-7)3-5-10(15)16/h2-6H,1H3,(H,15,16)/b5-3+
• InChIKey: OANDCFLMGKPCCR-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 5-Methyl-2-(trifluoromethyl)cinnamic acid, JRD; 5-甲基-2-(三氟甲基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD09832354
• PubChem SID: 180682426
• PubChem CID: 46737671

CALCULATED PROPERTIES

• Acid pKa: 4.027854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0445979
• LogD (pH = 7.4): 0.38448015
• Log P: 3.5273561
• Molar Refractivity: 54.0748 cm^3
• Polarizability: 19.153229 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%