2-(5-chloro-2-fluorophenyl)acetic acid

• ChemBase ID: 7173
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(ccc(c1)Cl)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C8H6ClFO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: NOKLOLLCDCEFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (5-chloro-2-fluorophenyl)acetic acid
• Synonyms: 5-Chloro-2-fluorophenylacetic acid; 5-Chloro-2-fluorophenylacetic acid; 5-氯-2-氟苯乙酸

Database IDs

• CAS Number: 261762-97-4
• EC Number: None
• MDL Number: MFCD01631439
• PubChem SID: 160970480
• PubChem CID: 2773723

CALCULATED PROPERTIES

• Acid pKa: 3.2660074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14267704
• LogD (pH = 7.4): -1.0753406
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.206926 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%