5-bromo-2,3-dihydro-1H-inden-4-ol

• ChemBase ID: 796258
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C1Cc2ccc(c(c2C1)O)Br
• Canonical SMILES: Brc1ccc2c(c1O)CCC2
• InChI: InChI=1S/C9H9BrO/c10-8-5-4-6-2-1-3-7(6)9(8)11/h4-5,11H,1-3H2
• InChIKey: GOMUHOXBRCTZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-inden-4-ol
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1H-inden-4-ol
• Synonyms: 1H-Inden-4-ol, 5-bromo-2,3-dihydro

Database IDs

• CAS Number: 575504-23-3

CALCULATED PROPERTIES

• Acid pKa: 8.538965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4457242
• LogD (pH = 7.4): 3.4158711
• Log P: 3.4461186
• Molar Refractivity: 48.5429 cm^3
• Polarizability: 18.378328 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%