2-(2-chloro-4-fluorophenoxy)acetyl chloride

• ChemBase ID: 56671
• Molecular Formular: C8H5Cl2FO2
• Molecular Mass: 223.0285032
• Monoisotopic Mass: 221.96506298
• SMILES: c1(cc(ccc1OCC(=O)Cl)F)Cl
• Canonical SMILES: ClC(=O)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H5Cl2FO2/c9-6-3-5(11)1-2-7(6)13-4-8(10)12/h1-3H,4H2
• InChIKey: JZWFGGORSXJUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxy)acetyl chloride
• Synonyms: (2-Chloro-4-fluorophenoxy)acetyl chloride

Database IDs

• CAS Number: 826990-46-9
• MDL Number: MFCD12197812
• PubChem SID: 162061434
• PubChem CID: 46779562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5736341
• LogD (pH = 7.4): 2.5736341
• Log P: 2.5736341
• Molar Refractivity: 47.4855 cm^3
• Polarizability: 18.420153 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false