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

• ChemBase ID: 25665
• Molecular Formular: C8H6ClFO3
• Molecular Mass: 204.5828432
• Monoisotopic Mass: 203.99894995
• SMILES: c1(cc(ccc1OCC(=O)O)F)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ZCRBVVKRZYTNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-4-fluorophenoxyacetic acid
• Synonyms: (2-Chloro-4-fluorophenoxy)acetic acid

Database IDs

• CAS Number: 399-41-7
• MDL Number: MFCD03422210
• PubChem SID: 160988972
• PubChem CID: 223069

CALCULATED PROPERTIES

• Acid pKa: 2.7582893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6366053
• LogD (pH = 7.4): -1.4568667
• Log P: 2.0403044
• Molar Refractivity: 43.627 cm^3
• Polarizability: 16.99564 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.165

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%