2-[2,3-dichloro-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 296685
• Molecular Formular: C9H5Cl2F3O2
• Molecular Mass: 273.0360096
• Monoisotopic Mass: 271.96186942
• SMILES: c1cc(c(c(c1C(F)(F)F)CC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)Cc1c(Cl)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O2/c10-6-2-1-5(9(12,13)14)4(8(6)11)3-7(15)16/h1-2H,3H2,(H,15,16)
• InChIKey: LYKFEAIUZGMHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3-dichloro-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2,3-dichloro-6-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2,3-Dichloro-6-(trifluoromethyl)phenylacetic acid; 2,3-二氯-6-(三氟甲基)苯乙酸, JRD

Database IDs

• MDL Number: MFCD09832274
• PubChem SID: 180682216
• PubChem CID: 20111818

CALCULATED PROPERTIES

• Acid pKa: 2.9365501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1768913
• LogD (pH = 7.4): 0.21527599
• Log P: 3.6969318
• Molar Refractivity: 52.9489 cm^3
• Polarizability: 19.871803 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°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%