1-(2-bromo-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 294216
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: CC(=O)c1ccc(O)cc1Br
• Canonical SMILES: Oc1ccc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
• InChIKey: UHZMXDQVZPWRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-4-hydroxyphenyl)ethanone
• Synonyms: 1-(2-Bromo-4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 61791-99-9
• PubChem SID: 180679747
• PubChem CID: 13131889

CALCULATED PROPERTIES

• Acid pKa: 7.2000375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9875613
• LogD (pH = 7.4): 1.5884018
• Log P: 1.9960806
• Molar Refractivity: 46.0645 cm^3
• Polarizability: 17.552631 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%