2-bromo-N,N-diethylbenzamide

• ChemBase ID: 87749
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: Brc1c(cccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1Br)CC
• InChI: InChI=1S/C11H14BrNO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3
• InChIKey: BYMBWCOGISFGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-diethylbenzamide
• IUPAC Traditional name: 2-bromo-N,N-diethylbenzamide
• Synonyms: N,N-Diethyl 2-bromobenzamide; 2-Bromo-N,N-diethylbenzamide 97%; 2-Bromo-N,N-diethylbenzamide; o-Bromo-N,N-diethyl-benzamide; N,N-Diethyl-2-bromobenzamide

Database IDs

• CAS Number: 76041-86-6
• MDL Number: MFCD00457139
• PubChem SID: 162074789
• PubChem CID: 669044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7536066
• LogD (pH = 7.4): 2.7536068
• Log P: 2.7536068
• Molar Refractivity: 62.0498 cm^3
• Polarizability: 23.298176 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Liquid
• Boiling Point: 138-140°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold