7-bromo-2-methyl-1H-indene

• ChemBase ID: 291630
• Molecular Formular: C10H9Br
• Molecular Mass: 209.08246
• Monoisotopic Mass: 207.98876229
• SMILES: CC1=Cc2c(C1)c(Br)ccc2
• Canonical SMILES: CC1=Cc2c(C1)c(Br)ccc2
• InChI: InChI=1S/C10H9Br/c1-7-5-8-3-2-4-10(11)9(8)6-7/h2-5H,6H2,1H3
• InChIKey: OJSMHHJBFNVCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methyl-1H-indene
• IUPAC Traditional name: 4-bromo-2-methyl-3H-indene
• Synonyms: 7-Bromo-2-methyl-1H-indene

Database IDs

• CAS Number: 880652-93-7
• MDL Number: MFCD20524977
• PubChem SID: 180677161
• PubChem CID: 12162479

CALCULATED PROPERTIES

• Acid pKa: 18.812063
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7138236
• LogD (pH = 7.4): 3.7138236
• Log P: 3.7138236
• Molar Refractivity: 51.9606 cm^3
• Polarizability: 19.485962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%