7-bromo-1H-indene

• ChemBase ID: 143347
• Molecular Formular: C9H7Br
• Molecular Mass: 195.05588
• Monoisotopic Mass: 193.97311222
• SMILES: c1cc2c(c(c1)Br)CC=C2
• Canonical SMILES: Brc1cccc2c1CC=C2
• InChI: InChI=1S/C9H7Br/c10-9-6-2-4-7-3-1-5-8(7)9/h1-4,6H,5H2
• InChIKey: JTRQKQGKIYROIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16657-07-1
• MDL Number: MFCD16652275
• PubChem SID: 162237567
• PubChem CID: 13330209

CALCULATED PROPERTIES

• Acid pKa: 18.643797
• 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: 17.658865 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.453 g/mL at 25 °C
• Refractive Index: n20/D 1.610

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7Br

DETAILS

Sigma Aldrich - 729728

Packaging
1 g in glass bottle