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

• ChemBase ID: 25122
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c([nH]c2c1cccc2)CCO
• Canonical SMILES: OCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2O/c12-6-5-9-10-7-3-1-2-4-8(7)11-9/h1-4,12H,5-6H2,(H,10,11)
• InChIKey: KNWQKDWAKRSKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 2-(1H-Benzimidazol-2-yl)ethanol; 2-(2-Hydroxyethyl)benzimidazole

Database IDs

• CAS Number: 4857-01-6; 1080030
• MDL Number: MFCD00022686
• PubChem SID: 160988429
• PubChem CID: 78570

CALCULATED PROPERTIES

• Acid pKa: 12.336682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25689876
• LogD (pH = 7.4): 0.78740925
• Log P: 0.8023334
• Molar Refractivity: 45.8108 cm^3
• Polarizability: 18.878572 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.888

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%