2-(4-chloro-3-fluorophenyl)acetic acid

• ChemBase ID: 12369
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1c(c(cc(c1)CC(=O)O)F)Cl
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H6ClFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: QIYNMJFDEWFEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)acetic acid
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)acetic acid
• Synonyms: 4-Chloro-3-fluorophenylacetic acid; 2-(4-Chloro-3-fluorophenyl)acetic acid; 4-Chloro-3-fluorophenylacetic acid; 4-氯-3-氟苯乙酸

Database IDs

• CAS Number: 865451-00-9; 883500-51-4
• EC Number: None
• MDL Number: MFCD04115861
• PubChem SID: 160975676
• PubChem CID: 3814954

CALCULATED PROPERTIES

• Acid pKa: 3.2631743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13999735
• LogD (pH = 7.4): -1.075903
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.235191 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: 95+%; 97%; 98%