2-[5-chloro-2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 296953
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: c1cc(c(cc1Cl)CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O3/c10-6-1-2-7(16-9(11,12)13)5(3-6)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: KXUCNLJTXUDMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-chloro-2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [5-chloro-2-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 5-Chloro-2-(trifluoromethoxy)phenylacetic acid, JRD; 5-氯-2-(三氟甲氧基)苯基乙酸, JRD

Database IDs

• MDL Number: MFCD11519360
• PubChem SID: 180682484
• PubChem CID: 57367986

CALCULATED PROPERTIES

• Acid pKa: 3.247433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4135314
• LogD (pH = 7.4): 0.20943508
• Log P: 3.6461504
• Molar Refractivity: 45.2407 cm^3
• Polarizability: 18.634459 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%