2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 296210
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: COc1cc(ccc1CC(=O)O)OC(F)(F)F
• Canonical SMILES: COc1cc(ccc1CC(=O)O)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O4/c1-16-8-5-7(17-10(11,12)13)3-2-6(8)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15)
• InChIKey: MFXSQAUASZWYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-methoxy-4-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-Methoxy-4-(trifluoromethoxy)phenylacetic acid; 2-甲氧基-4-(三氟甲氧基)苯乙酸

Database IDs

• MDL Number: MFCD04115972
• PubChem SID: 180681741
• PubChem CID: 3718188

CALCULATED PROPERTIES

• Acid pKa: 3.6007884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9898371
• LogD (pH = 7.4): -0.45832986
• Log P: 2.8844345
• Molar Refractivity: 46.8991 cm^3
• Polarizability: 19.191957 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%