5-(2-bromoacetyl)-2-hydroxybenzamide

• ChemBase ID: 289605
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: O=C(N)c1cc(C(=O)CBr)ccc1O
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C9H8BrNO3/c10-4-8(13)5-1-2-7(12)6(3-5)9(11)14/h1-3,12H,4H2,(H2,11,14)
• InChIKey: VXWSXLSUWGZOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoacetyl)-2-hydroxybenzamide
• IUPAC Traditional name: 5-(2-bromoacetyl)-2-hydroxybenzamide
• Synonyms: 5-(2-Bromoacetyl)-2-hydroxybenzamide; 5-(Bromoacetyl)salicylamide; 2-Bromo-3'-carboxamido-4'-hydroxyacetophenone; 5-Bromoacetyl-2-hydroxybenzamide; 5-溴乙酰基-2-羟基苯酰胺

Database IDs

• CAS Number: 73866-23-6
• EC Number: 277-626-8
• MDL Number: MFCD00792456
• PubChem SID: 180675136
• PubChem CID: 198556

CALCULATED PROPERTIES

• Acid pKa: 6.4816236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.408081
• LogD (pH = 7.4): 0.51137245
• Log P: 1.4508073
• Molar Refractivity: 55.2568 cm^3
• Polarizability: 20.433855 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• RTECS: CV2365900
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%