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

• ChemBase ID: 296265
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: c1cc(c(cc1Cl)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
• InChIKey: UKSTVTZXWKFMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 601513-31-9
• MDL Number: MFCD04115842
• PubChem SID: 180681796
• PubChem CID: 3277747

CALCULATED PROPERTIES

• Acid pKa: 3.3284285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9370438
• LogD (pH = 7.4): -0.32703546
• Log P: 3.0928872
• Molar Refractivity: 48.1441 cm^3
• Polarizability: 17.833426 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°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%