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

• ChemBase ID: 296850
• Molecular Formular: C9H5Cl2F3O2
• Molecular Mass: 273.0360096
• Monoisotopic Mass: 271.96186942
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)CC(=O)O)Cl
• Canonical SMILES: OC(=O)Cc1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O2/c10-6-2-1-5(9(12,13)14)8(11)4(6)3-7(15)16/h1-2H,3H2,(H,15,16)
• InChIKey: QTDIIHDMBZOTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11519351
• PubChem SID: 180682381
• PubChem CID: 57367982

CALCULATED PROPERTIES

• Acid pKa: 2.9380724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.178261
• LogD (pH = 7.4): 0.21543491
• Log P: 3.6969318
• Molar Refractivity: 52.9489 cm^3
• Polarizability: 19.861986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%