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

• ChemBase ID: 56737
• Molecular Formular: C10H9BrCl2O2
• Molecular Mass: 311.98726
• Monoisotopic Mass: 309.91629689
• SMILES: C(Oc1c(cc(cc1)Br)Cl)(C(=O)Cl)(C)C
• Canonical SMILES: Brc1ccc(c(c1)Cl)OC(C(=O)Cl)(C)C
• InChI: InChI=1S/C10H9BrCl2O2/c1-10(2,9(13)14)15-8-4-3-6(11)5-7(8)12/h3-5H,1-2H3
• InChIKey: WZRGRJDOUGFYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197854
• PubChem SID: 162061500
• PubChem CID: 46779601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.201215
• LogD (pH = 7.4): 4.201215
• Log P: 4.201215
• Molar Refractivity: 64.0991 cm^3
• Polarizability: 25.212446 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