3-[5-chloro-2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 296682
• Molecular Formular: C10H8ClF3O3
• Molecular Mass: 268.6169296
• Monoisotopic Mass: 268.01140646
• SMILES: c1cc(c(cc1Cl)CCC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)CCc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C10H8ClF3O3/c11-7-2-3-8(17-10(12,13)14)6(5-7)1-4-9(15)16/h2-3,5H,1,4H2,(H,15,16)
• InChIKey: BGMVEBGXMOOICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-chloro-2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[5-chloro-2-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-[5-Chloro-2-(trifluoromethoxy)phenyl]propionic acid, JRD; 3-[5-氯-2-(三氟甲氧基)苯基]丙酸, JRD

Database IDs

• MDL Number: MFCD11519362
• PubChem SID: 180682213
• PubChem CID: 57368006

CALCULATED PROPERTIES

• Acid pKa: 3.4844842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0841324
• LogD (pH = 7.4): 0.7107577
• Log P: 4.090719
• Molar Refractivity: 49.8417 cm^3
• Polarizability: 20.408787 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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%