5-bromo-7-methyl-2,3-dihydro-1H-inden-4-ol

• ChemBase ID: 79363
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: Brc1cc(c2c(c1O)CCC2)C
• Canonical SMILES: Cc1cc(Br)c(c2c1CCC2)O
• InChI: InChI=1S/C10H11BrO/c1-6-5-9(11)10(12)8-4-2-3-7(6)8/h5,12H,2-4H2,1H3
• InChIKey: JVSJLQABHNFCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-methyl-2,3-dihydro-1H-inden-4-ol
• IUPAC Traditional name: 5-bromo-7-methyl-2,3-dihydro-1H-inden-4-ol
• Synonyms: 5-bromo-7-methylindan-4-ol

Database IDs

• CAS Number: 175136-06-8
• MDL Number: MFCD00173676
• PubChem SID: 162044126
• PubChem CID: 2775007

CALCULATED PROPERTIES

• Acid pKa: 8.886118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9593627
• LogD (pH = 7.4): 3.9456706
• Log P: 3.9595401
• Molar Refractivity: 53.5841 cm^3
• Polarizability: 20.12288 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%