2-bromo-1-(2,5-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 77559
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(c1c(ccc(c1)O)O)CBr
• Canonical SMILES: Oc1ccc(cc1C(=O)CBr)O
• InChI: InChI=1S/C8H7BrO3/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,10-11H,4H2
• InChIKey: WFEMTEHSSHUKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dihydroxyphenyl)ethanone
• Synonyms: 2-Bromo-1-(2,5-dihydroxyphenyl)ethan-1-one; 2-Bromo-2',5'-dihydroxyacetophenone; 2-(Bromoacetyl)hydroquinone; 2,5-Dihydroxyphenacyl bromide

Database IDs

• CAS Number: 25015-91-2
• MDL Number: MFCD03789099
• PubChem SID: 162042431
• PubChem CID: 152683

CALCULATED PROPERTIES

• Acid pKa: 9.389165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.296546
• LogD (pH = 7.4): 2.292198
• Log P: 2.2966018
• Molar Refractivity: 48.1593 cm^3
• Polarizability: 18.168245 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon/Light Sensitive