2-(2-chloro-4,5-difluorophenyl)acetic acid

• ChemBase ID: 13703
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1(c(cc(c(c1)CC(=O)O)Cl)F)F
• Canonical SMILES: OC(=O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C8H5ClF2O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
• InChIKey: HQCLABFTLVSILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4,5-difluorophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-4,5-difluorophenyl)acetic acid
• Synonyms: 2-Chloro-4,5-difluorophenylacetic acid; 2-Chloro-4,5-difluorophenylacetic acid; 2-氯-4,5-二氟苯乙酸

Database IDs

• CAS Number: 883502-00-9
• MDL Number: MFCD04973421
• PubChem SID: 160977010
• PubChem CID: 5020331

CALCULATED PROPERTIES

• Acid pKa: 2.8807957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.069442734
• LogD (pH = 7.4): -0.98670226
• Log P: 2.5004427
• Molar Refractivity: 42.6032 cm^3
• Polarizability: 16.071648 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°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%