(5-fluoro-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 25154
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: n1c([nH]c2c1ccc(c2)F)CO
• Canonical SMILES: OCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C8H7FN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
• InChIKey: WFGVOSSDGZOYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanol; (6-fluoro-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanol; (5-fluoro-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-Fluoro-1H-benzimidazol-2-yl)methanol; (5-Fluoro-1H-benzo[d]imidazol-2-yl)methanol; (5-fluoro-1H-benzimidazol-2-yl)methanol; (6-Fluoro-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 39811-07-9
• MDL Number: MFCD09263497; MFCD09261475
• PubChem SID: 160988461
• PubChem CID: 16767387

CALCULATED PROPERTIES

• Acid pKa: 11.268899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6339087
• LogD (pH = 7.4): 0.7069476
• Log P: 0.7080226
• Molar Refractivity: 41.3278 cm^3
• Polarizability: 16.76242 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H7FN2O

DETAILS

Sigma Aldrich - CBR00282

Other Notes
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Legal Information
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