3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 296902
• Molecular Formular: C11H11F3O4
• Molecular Mass: 264.1978496
• Monoisotopic Mass: 264.06094349
• SMILES: COc1ccc(cc1CCC(=O)O)OC(F)(F)F
• Canonical SMILES: COc1ccc(cc1CCC(=O)O)OC(F)(F)F
• InChI: InChI=1S/C11H11F3O4/c1-17-9-4-3-8(18-11(12,13)14)6-7(9)2-5-10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)
• InChIKey: SUANTSSWTXOTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-[2-Methoxy-5-(trifluoromethoxy)phenyl]propionic acid, JRD; 3-[2-甲氧基-5-(三氟甲氧基)苯基]丙酸 JRD

Database IDs

• MDL Number: MFCD09832351
• PubChem SID: 180682433
• PubChem CID: 46737668

CALCULATED PROPERTIES

• Acid pKa: 3.8106525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6370953
• LogD (pH = 7.4): 0.0715449
• Log P: 3.329003
• Molar Refractivity: 51.5001 cm^3
• Polarizability: 20.973885 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• 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%