6-bromo-1H-indene

• ChemBase ID: 294040
• Molecular Formular: C9H7Br
• Molecular Mass: 195.05588
• Monoisotopic Mass: 193.97311222
• SMILES: Brc1cc2c(cc1)C=CC2
• Canonical SMILES: Brc1ccc2c(c1)CC=C2
• InChI: InChI=1S/C9H7Br/c10-9-5-4-7-2-1-3-8(7)6-9/h1-2,4-6H,3H2
• InChIKey: BIRDZFUEYJFWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indene
• IUPAC Traditional name: 5-bromo-3H-indene
• Synonyms: 6-Bromo-1H-indene

Database IDs

• CAS Number: 33065-61-1
• MDL Number: MFCD08234616
• PubChem SID: 180679571
• PubChem CID: 12679518

CALCULATED PROPERTIES

• Acid pKa: 18.87665
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4704623
• LogD (pH = 7.4): 3.4704623
• Log P: 3.4704623
• Molar Refractivity: 47.6786 cm^3
• Polarizability: 17.657938 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%