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

• ChemBase ID: 296661
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: COc1cc(ccc1CC(=O)O)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1CC(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-16-8-5-7(10(11,12)13)3-2-6(8)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15)
• InChIKey: GTVKLECZJRZMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832353
• PubChem SID: 180682192
• PubChem CID: 46737670

CALCULATED PROPERTIES

• Acid pKa: 3.7171497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54893357
• LogD (pH = 7.4): -0.96731126
• Log P: 2.3311713
• Molar Refractivity: 49.8025 cm^3
• Polarizability: 18.39291 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°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: P280G-P305+P351+P338

Product Information

• Purity: 97%