3-[3-methyl-5-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 297029
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c1-7-4-8(2-3-10(15)16)6-9(5-7)17-11(12,13)14/h4-6H,2-3H2,1H3,(H,15,16)
• InChIKey: LEZTWHDBDSJSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09025376
• PubChem SID: 180682560
• PubChem CID: 46737543

CALCULATED PROPERTIES

• Acid pKa: 4.029905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5193033
• LogD (pH = 7.4): 0.8584291
• Log P: 4.000096
• Molar Refractivity: 50.0781 cm^3
• Polarizability: 20.13149 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4615

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• 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%