2-(4-bromo-2-chlorophenoxy)propanoyl chloride

• ChemBase ID: 56677
• Molecular Formular: C9H7BrCl2O2
• Molecular Mass: 297.96068
• Monoisotopic Mass: 295.90064682
• SMILES: O(c1c(cc(cc1)Br)Cl)C(C(=O)Cl)C
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1Cl)Br)C
• InChI: InChI=1S/C9H7BrCl2O2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3
• InChIKey: HHUKKTDKFVCCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorophenoxy)propanoyl chloride
• IUPAC Traditional name: 2-(4-bromo-2-chlorophenoxy)propanoyl chloride
• Synonyms: 2-(4-Bromo-2-chlorophenoxy)propanoyl chloride

Database IDs

• MDL Number: MFCD12197814
• PubChem SID: 162061440
• PubChem CID: 46779564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.768449
• LogD (pH = 7.4): 3.768449
• Log P: 3.768449
• Molar Refractivity: 59.3858 cm^3
• Polarizability: 23.413786 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