2-(4-chloro-2-fluorophenyl)acetic acid

• ChemBase ID: 12379
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1c(cc(c(c1)CC(=O)O)F)Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C8H6ClFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: WKAZXGAJEGPUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (4-chloro-2-fluorophenyl)acetic acid
• Synonyms: 4-Chloro-2-fluorophenylacetic acid; 4-Chloro-2-fluorophenylacetic acid; 4-氯-2-氟苯基乙酸

Database IDs

• CAS Number: 194240-75-0
• EC Number: None
• MDL Number: MFCD03095402
• PubChem SID: 160975686
• PubChem CID: 2757563

CALCULATED PROPERTIES

• Acid pKa: 3.2663362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14298807
• LogD (pH = 7.4): -1.0752752
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.213604 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%; 98%