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

• ChemBase ID: 51228
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1cn(c2c1cccc2)CCO
• Canonical SMILES: OCCn1cnc2c1cccc2
• InChI: InChI=1S/C9H10N2O/c12-6-5-11-7-10-8-3-1-2-4-9(8)11/h1-4,7,12H,5-6H2
• InChIKey: DJRLXHBFATVHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6340-03-0
• MDL Number: MFCD00483391
• PubChem SID: 162055991
• PubChem CID: 228131

CALCULATED PROPERTIES

• Acid pKa: 15.456409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.494838
• LogD (pH = 7.4): 0.78695816
• Log P: 0.79307806
• Molar Refractivity: 46.1575 cm^3
• Polarizability: 18.877935 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%