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

• ChemBase ID: 143828
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1cc2c(cc1Cl)[nH]c(n2)CCO
• Canonical SMILES: OCCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C9H9ClN2O/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: IZTRYOXAYPCDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20033-00-5
• MDL Number: MFCD15205328; MFCD03085898
• PubChem SID: 162238045
• PubChem CID: 819816

CALCULATED PROPERTIES

• Acid pKa: 11.973995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.89622915
• LogD (pH = 7.4): 1.3932009
• Log P: 1.4063781
• Molar Refractivity: 50.6156 cm^3
• Polarizability: 20.729856 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): C9H9ClN2O

DETAILS

Sigma Aldrich - CBR00563

Other Notes
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Legal Information
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