N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide

• ChemBase ID: 252345
• Molecular Formular: C10H9BrClNO3
• Molecular Mass: 306.54036
• Monoisotopic Mass: 304.94543283
• SMILES: c1(cc2c(cc1Br)OCCO2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C10H9BrClNO3/c11-6-3-8-9(16-2-1-15-8)4-7(6)13-10(14)5-12/h3-4H,1-2,5H2,(H,13,14)
• InChIKey: ZUTSNIYFLOBPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide
• Synonyms: N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD03004701
• PubChem SID: 164308255
• PubChem CID: 16227176

CALCULATED PROPERTIES

• Acid pKa: 12.458306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.030185
• LogD (pH = 7.4): 2.0301816
• Log P: 2.0301852
• Molar Refractivity: 64.2544 cm^3
• Polarizability: 24.419851 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%