2-(4-bromophenoxy)propanoyl chloride

• ChemBase ID: 56687
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(C(Oc1ccc(Br)cc1)C)Cl
• Canonical SMILES: CC(C(=O)Cl)Oc1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrClO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3
• InChIKey: LHMKCZJMSGRBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)propanoyl chloride
• IUPAC Traditional name: 2-(4-bromophenoxy)propanoyl chloride
• Synonyms: 2-(4-Bromophenoxy)propanoyl chloride

Database IDs

• MDL Number: MFCD02295753
• PubChem SID: 162061450
• PubChem CID: 46779571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1644044
• LogD (pH = 7.4): 3.1644044
• Log P: 3.1644044
• Molar Refractivity: 54.581 cm^3
• Polarizability: 21.40989 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