2-(3-bromophenoxy)acetyl chloride

• ChemBase ID: 56796
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: C(=O)(COc1cc(Br)ccc1)Cl
• Canonical SMILES: ClC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C8H6BrClO2/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2
• InChIKey: QDNSCGJICMXLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(3-bromophenoxy)acetyl chloride
• Synonyms: (3-Bromophenoxy)acetyl chloride

Database IDs

• MDL Number: MFCD02295744
• PubChem SID: 162061559
• PubChem CID: 21202943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5956402
• LogD (pH = 7.4): 2.5956402
• Log P: 2.5956402
• Molar Refractivity: 50.0871 cm^3
• Polarizability: 19.610567 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