N-(6-bromo-2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase ID: 804735
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: CC(=O)Nc1cc2CCCc2cc1Br
• Canonical SMILES: CC(=O)Nc1cc2CCCc2cc1Br
• InChI: InChI=1S/C11H12BrNO/c1-7(14)13-11-6-9-4-2-3-8(9)5-10(11)12/h5-6H,2-4H2,1H3,(H,13,14)
• InChIKey: BSZWXNUSLPNWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: N-(6-bromo-2,3-dihydro-1H-inden-5-yl)acetamide
• Synonyms: N-(5-BROMO-2,3-DIHYDRO-1H-INDEN-6-YL)ACETAMIDE

Database IDs

• CAS Number: 157701-33-2

CALCULATED PROPERTIES

• Acid pKa: 13.294348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9873943
• LogD (pH = 7.4): 2.9873939
• Log P: 2.9873943
• Molar Refractivity: 61.425 cm^3
• Polarizability: 22.642693 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%