1-(3-bromo-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 89822
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O=C(c1c(c(ccc1)Br)O)C
• Canonical SMILES: CC(=O)c1cccc(c1O)Br
• InChI: InChI=1S/C8H7BrO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
• InChIKey: XPYYOCANFXTCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1836-05-1
• MDL Number: MFCD08236725
• PubChem SID: 162076678
• PubChem CID: 10954930

CALCULATED PROPERTIES

• Acid pKa: 7.8085966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6439695
• LogD (pH = 7.4): 2.5043683
• Log P: 2.6460807
• Molar Refractivity: 46.0645 cm^3
• Polarizability: 17.559105 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C
• Boiling Point: 140-145°C/6mm
• Refractive Index: 1.6065

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%