3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 296860
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: COc1c(cccc1C(F)(F)F)CCC(=O)O
• Canonical SMILES: COc1c(CCC(=O)O)cccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c1-17-10-7(5-6-9(15)16)3-2-4-8(10)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
• InChIKey: MVANQFYNQSWMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11519319
• PubChem SID: 180682391
• PubChem CID: 57362912

CALCULATED PROPERTIES

• Acid pKa: 3.9462945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2146329
• LogD (pH = 7.4): -0.41331938
• Log P: 2.77574
• Molar Refractivity: 54.4035 cm^3
• Polarizability: 20.182364 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°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%