2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 144345
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: c1cc2c(cc1F)[nH]c(n2)CCO
• Canonical SMILES: OCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C9H9FN2O/c10-6-1-2-7-8(5-6)12-9(11-7)3-4-13/h1-2,5,13H,3-4H2,(H,11,12)
• InChIKey: SWKSVTTXULUADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 2-(6-Fluoro-1H-benzimidazol-2-yl)ethanol; 2-(6-fluoro-1H-benzimidazol-2-yl)ethanol

Database IDs

• MDL Number: MFCD08059825; MFCD20502526
• PubChem SID: 162238560
• PubChem CID: 26722515

CALCULATED PROPERTIES

• Acid pKa: 11.933939
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3380229
• LogD (pH = 7.4): 0.9265854
• Log P: 0.94503534
• Molar Refractivity: 46.0272 cm^3
• Polarizability: 18.522902 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H9FN2O

DETAILS

Sigma Aldrich - CBR01095

Analysis Note
may contain up to 0.5 eq water and/or trace amounts of NH4Cl
Other Notes
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Legal Information
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