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

• ChemBase ID: 75755
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=C(c1cc(ccc1)Br)NCCO
• Canonical SMILES: OCCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO2/c10-8-3-1-2-7(6-8)9(13)11-4-5-12/h1-3,6,12H,4-5H2,(H,11,13)
• InChIKey: UEGSPYYXSPOOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 3-bromo-N-(2-hydroxyethyl)benzamide
• Synonyms: 3-Bromo-N-(2-hydroxyethyl)benzamide

Database IDs

• CAS Number: 57728-66-2
• MDL Number: MFCD01249209
• PubChem SID: 162040673
• PubChem CID: 3692104

CALCULATED PROPERTIES

• Acid pKa: 14.587496
• 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: 20.363417 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant