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

• ChemBase ID: 75350
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: BrCC(=O)c1ccc(cc1)O
• Canonical SMILES: BrCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
• InChIKey: LJYOFQHKEWTQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-1-(4-hydroxyphenyl)ethanone; 1-(4-Hydroxyphenyl)-2-bromoethanone; p-Hydroxyphenacyl Bromide; α-Bromo-4'-hydroxyacetophenone; Busan 1130; Busan 90; Butrol 1130; 2-Bromo-4'-hydroxyacetophenone; 2-Bromo-4'-hydroxyacetophenone; 2-Bromo-1-(4-hydroxyphenyl)ethan-1-one; 4-Hydroxyphenacyl bromide; 2-BroMo-1-(4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 2491-38-5
• MDL Number: MFCD00072424
• PubChem SID: 162040268
• PubChem CID: 4964

CALCULATED PROPERTIES

• Acid pKa: 7.74239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9477054
• LogD (pH = 7.4): 1.7887425
• Log P: 1.9501671
• Molar Refractivity: 46.1784 cm^3
• Polarizability: 17.463907 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 123-126°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - B684450

A covalent inhibitor of protein tyrosine phosphatases (PTPs)

REFERENCES

• Taing, M., et al.: Biochem., 38, 3793 1999, Arabaci, G., et al.: Bioorg. Med. Chem. Lett., 12, 3047 (2002)