2-(3-chloro-2,4-difluorophenyl)acetic acid

• ChemBase ID: 296295
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1cc(c(c(c1CC(=O)O)F)Cl)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C8H5ClF2O2/c9-7-5(10)2-1-4(8(7)11)3-6(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: HENNVWWQJGUCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2,4-difluorophenyl)acetic acid
• IUPAC Traditional name: (3-chloro-2,4-difluorophenyl)acetic acid
• Synonyms: 3-Chloro-2,4-difluorophenylacetic acid; 3-氯-2,4-二氟苯乙酸

Database IDs

• MDL Number: MFCD06660337
• PubChem SID: 180681826
• PubChem CID: 17750824

CALCULATED PROPERTIES

• Acid pKa: 2.873387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.076016515
• LogD (pH = 7.4): -0.9873849
• Log P: 2.5004427
• Molar Refractivity: 42.6032 cm^3
• Polarizability: 16.117544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°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%