6-bromo-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 162852
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(ccc2c(c1)C(CC2)O)Br
• Canonical SMILES: Brc1ccc2c(c1)C(O)CC2
• InChI: InChI=1S/C9H9BrO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,9,11H,2,4H2
• InChIKey: DXVPKKRFBPLRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1H-inden-1-ol
• Synonyms: 5-Bromo-1-indanol; 5-Bromoindanol; 5-Bromo-2,3-dihydro-1H-inden-2-ol

Database IDs

• CAS Number: 862135-61-3
• PubChem SID: 162256987
• PubChem CID: 2754824

CALCULATED PROPERTIES

• Acid pKa: 14.406661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.518873
• LogD (pH = 7.4): 2.518873
• Log P: 2.518873
• Molar Refractivity: 48.0775 cm^3
• Polarizability: 18.450245 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true