5-bromo-1H-indene

• ChemBase ID: 86998
• Molecular Formular: C9H7Br
• Molecular Mass: 195.05588
• Monoisotopic Mass: 193.97311222
• SMILES: Brc1ccc2c(c1)C=CC2
• Canonical SMILES: Brc1ccc2c(c1)C=CC2
• InChI: InChI=1S/C9H7Br/c10-9-5-4-7-2-1-3-8(7)6-9/h1,3-6H,2H2
• InChIKey: ZPZKSAJLIFPVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75476-78-7
• PubChem SID: 162074114
• PubChem CID: 2747571

CALCULATED PROPERTIES

• Acid pKa: 18.984821
• 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: 17.658112 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant