4-bromo-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 41879
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(c1ccc(cc1)Br)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
• InChIKey: PUTNMGZYPWHWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(2-hydroxyethyl)benzamide
• Synonyms: 4-Bromo-N-(2-hydroxyethyl)benzenecarboxamide

Database IDs

• CAS Number: 57728-67-3
• MDL Number: MFCD00456170
• PubChem SID: 162046642
• PubChem CID: 316802

CALCULATED PROPERTIES

• Acid pKa: 14.701044
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1262126
• LogD (pH = 7.4): 1.1262127
• Log P: 1.1262128
• Molar Refractivity: 53.9482 cm^3
• Polarizability: 20.363218 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 147 °C; 146-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%