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

• ChemBase ID: 296952
• Molecular Formular: C10H8ClF3O2
• Molecular Mass: 252.6175296
• Monoisotopic Mass: 252.01649184
• SMILES: c1cc(c(c(c1)C(F)(F)F)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C10H8ClF3O2/c11-9-6(4-5-8(15)16)2-1-3-7(9)10(12,13)14/h1-3H,4-5H2,(H,15,16)
• InChIKey: AYDBHGFWRZTJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09025400
• PubChem SID: 180682483
• PubChem CID: 46737568

CALCULATED PROPERTIES

• Acid pKa: 3.5730922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.616151
• LogD (pH = 7.4): 0.18521477
• Log P: 3.537456
• Molar Refractivity: 52.7451 cm^3
• Polarizability: 19.628136 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

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