5,7-dibromo-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 143611
• Molecular Formular: C9H6Br2O
• Molecular Mass: 289.95134
• Monoisotopic Mass: 287.87853881
• SMILES: c1c(cc(c2c1CCC2=O)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)CCC2=O
• InChI: InChI=1S/C9H6Br2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
• InChIKey: WLRPGDOWFWBUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,7-dibromo-2,3-dihydroinden-1-one
• Synonyms: 5,7-Dibromo-1-indanone; 5,7-二溴-1-茚酮

Database IDs

• CAS Number: 923977-18-8
• MDL Number: MFCD11707100
• PubChem SID: 162237829
• PubChem CID: 16038257

CALCULATED PROPERTIES

• Acid pKa: 15.566069
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3740613
• LogD (pH = 7.4): 3.3740613
• Log P: 3.3740613
• Molar Refractivity: 54.9713 cm^3
• Polarizability: 21.03248 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C; 148°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6Br2O

DETAILS

Sigma Aldrich - 731196

Packaging
1 g in glass bottle