5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 144426
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: COc1cc2c(cc1Br)CCC2=O
• Canonical SMILES: COc1cc2C(=O)CCc2cc1Br
• InChI: InChI=1S/C10H9BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h4-5H,2-3H2,1H3
• InChIKey: UOPZFPWKIZTDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-bromo-6-methoxy-2,3-dihydroinden-1-one
• Synonyms: 5-Bromo-6-methoxy-1-indanone

Database IDs

• CAS Number: 187872-11-3
• MDL Number: MFCD11044062
• PubChem SID: 162238641
• PubChem CID: 22278718

CALCULATED PROPERTIES

• Acid pKa: 16.064226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4476373
• LogD (pH = 7.4): 2.4476373
• Log P: 2.4476373
• Molar Refractivity: 53.8117 cm^3
• Polarizability: 20.541098 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °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): C10H9BrO2

DETAILS

Sigma Aldrich - 734489

Packaging
1 g in glass bottle