2-(2-chloro-3,6-difluorophenyl)acetic acid

• ChemBase ID: 7290
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1cc(c(c(c1F)CC(=O)O)Cl)F
• Canonical SMILES: OC(=O)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C8H5ClF2O2/c9-8-4(3-7(12)13)5(10)1-2-6(8)11/h1-2H,3H2,(H,12,13)
• InChIKey: RLEIKDZPBYTKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3,6-difluorophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-3,6-difluorophenyl)acetic acid
• Synonyms: 2-Chloro-3,6-difluorophenylacetic acid; 2-Chloro-3,6-difluorophenylacetic acid; 2-氯-3,6-二氟苯醋酸

Database IDs

• CAS Number: 261762-52-1
• MDL Number: MFCD01631448
• PubChem SID: 160970597
• PubChem CID: 2773566

CALCULATED PROPERTIES

• Acid pKa: 2.8739803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07549053
• LogD (pH = 7.4): -0.9873306
• Log P: 2.5004427
• Molar Refractivity: 42.6032 cm^3
• Polarizability: 16.100939 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%