1-(2-bromo-6-hydroxyphenyl)ethan-1-one

• ChemBase ID: 89830
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O=C(c1c(cccc1Br)O)C
• Canonical SMILES: CC(=O)c1c(O)cccc1Br
• InChI: InChI=1S/C8H7BrO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4,11H,1H3
• InChIKey: XESQSKZNMZZAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-6-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-6-hydroxyphenyl)ethanone
• Synonyms: 1-(2-Bromo-6-hydroxyphenyl)ethan-1-one; 2-Acetyl-3-bromophenol; 6'-Bromo-2'-hydroxyacetophenone; 1-(2-Bromo-6-hydroxyphenyl)ethanone; 1-(2-Bromo-6-hydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 55736-69-1
• MDL Number: MFCD13193630
• PubChem SID: 162076685
• PubChem CID: 53407096

CALCULATED PROPERTIES

• Acid pKa: 8.559869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6457052
• LogD (pH = 7.4): 2.617247
• Log P: 2.6460807
• Molar Refractivity: 46.0645 cm^3
• Polarizability: 17.554907 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119.2°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%; 97%