2-(3,6-dichloro-2-fluorophenyl)acetic acid

• ChemBase ID: 296900
• Molecular Formular: C8H5Cl2FO2
• Molecular Mass: 223.0285032
• Monoisotopic Mass: 221.96506298
• SMILES: c1cc(c(c(c1Cl)CC(=O)O)F)Cl
• Canonical SMILES: OC(=O)Cc1c(Cl)ccc(c1F)Cl
• InChI: InChI=1S/C8H5Cl2FO2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: MYZIXNBBBSGEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dichloro-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (3,6-dichloro-2-fluorophenyl)acetic acid
• Synonyms: 3,6-Dichloro-2-fluorophenylacetic acid; 3,6-二氯-2-氟苯乙酸, JRD

Database IDs

• MDL Number: MFCD09025391
• PubChem SID: 180682431
• PubChem CID: 46737557

CALCULATED PROPERTIES

• Acid pKa: 2.9368386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44200426
• LogD (pH = 7.4): -0.5198405
• Log P: 2.9617853
• Molar Refractivity: 47.1916 cm^3
• Polarizability: 18.21851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°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: P280G-P305+P351+P338

Product Information

• Purity: 97%