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

• ChemBase ID: 296284
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: c1cc(c(cc1CC(=O)O)OC(F)(F)F)Cl
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)OC(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O3/c10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: JLISEZFNOVSYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886501-02-6
• EC Number: None
• MDL Number: MFCD06660251
• PubChem SID: 180681815
• PubChem CID: 17750699

CALCULATED PROPERTIES

• Acid pKa: 3.2512095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4170983
• LogD (pH = 7.4): 0.21016385
• Log P: 3.6461504
• Molar Refractivity: 45.2407 cm^3
• Polarizability: 18.65723 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°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%