2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 287770
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: OC(=O)Cc1cc(c(Cl)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: AZBFOENSKLAYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-chloro-3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenylacetic acid; 4-Chloro-3-(trifluoromethyl)phenylacetic acid; 4-氯-3-三氟甲基苯乙酸

Database IDs

• CAS Number: 22902-86-9
• MDL Number: MFCD04116012
• PubChem SID: 180673301
• PubChem CID: 3519882

CALCULATED PROPERTIES

• Acid pKa: 3.3278673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9365098
• LogD (pH = 7.4): -0.3271605
• Log P: 3.0928872
• Molar Refractivity: 48.1441 cm^3
• Polarizability: 17.845196 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%