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

• ChemBase ID: 296785
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: Cc1c(cccc1C(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-7-8(5-6-10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
• InChIKey: MHVYTEBUXSYYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017777-98-8
• MDL Number: MFCD09832282
• PubChem SID: 180682316
• PubChem CID: 46737514

CALCULATED PROPERTIES

• Acid pKa: 4.191778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1203628
• LogD (pH = 7.4): 0.40779856
• Log P: 3.4468327
• Molar Refractivity: 52.9815 cm^3
• Polarizability: 19.344479 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°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%