4-bromo-7-hydroxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 143621
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1cc(c2c(c1O)C(=O)CC2)Br
• Canonical SMILES: O=C1CCc2c1c(O)ccc2Br
• InChI: InChI=1S/C9H7BrO2/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
• InChIKey: ZTWBCFVYMDBPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-bromo-7-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 4-Bromo-2,3-dihydro-7-hydroxy-1-indanone; 4-Bromo-7-hydroxy-1-indanone

Database IDs

• CAS Number: 81945-13-3
• MDL Number: MFCD00463881
• PubChem SID: 162237839
• PubChem CID: 3718050

CALCULATED PROPERTIES

• Acid pKa: 8.136377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9507487
• LogD (pH = 7.4): 2.8791714
• Log P: 2.9517434
• Molar Refractivity: 49.3294 cm^3
• Polarizability: 18.663187 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

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): C9H7BrO2

DETAILS

Sigma Aldrich - 724882

Packaging
1 g in glass bottle