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

• ChemBase ID: 143538
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1cc2c(c(c1)Br)CCC2O
• Canonical SMILES: OC1CCc2c1cccc2Br
• InChI: InChI=1S/C9H9BrO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,9,11H,4-5H2
• InChIKey: RNXQQZNOSYBFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 4-bromo-2,3-dihydro-1H-inden-1-ol
• Synonyms: 4-Bromoindan-1-ol; 4-Bromo-1-indanol

Database IDs

• CAS Number: 16657-10-6
• MDL Number: MFCD11219497
• PubChem SID: 162237756
• PubChem CID: 13330208

CALCULATED PROPERTIES

• Acid pKa: 14.412446
• 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: 18.451647 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9BrO

DETAILS

Sigma Aldrich - 729809

Packaging
1 g in glass bottle