(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 287531
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O[C@H]1[C@H](Br)Cc2c1cccc2
• Canonical SMILES: O[C@H]1[C@H](Br)Cc2c1cccc2
• InChI: InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2/t8-,9-/m1/s1
• InChIKey: RTESDSDXFLYAKZ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: (1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-ol
• Synonyms: trans-2-Bromo-2,3-dihydro-1H-inden-1-ol

Database IDs

• CAS Number: 10368-44-2
• MDL Number: MFCD00151318
• PubChem SID: 180673062
• PubChem CID: 820607

CALCULATED PROPERTIES

• Acid pKa: 13.4537945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.215304
• LogD (pH = 7.4): 2.2153034
• Log P: 2.215304
• Molar Refractivity: 47.8507 cm^3
• Polarizability: 18.361551 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%