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

• ChemBase ID: 14849
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c12n(c(nc1cccc2)Cl)CCO
• Canonical SMILES: OCCn1c(Cl)nc2c1cccc2
• InChI: InChI=1S/C9H9ClN2O/c10-9-11-7-3-1-2-4-8(7)12(9)5-6-13/h1-4,13H,5-6H2
• InChIKey: XHXRGDWCSOGFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40019-65-6
• MDL Number: MFCD04336120
• PubChem SID: 160978156
• PubChem CID: 1089243

CALCULATED PROPERTIES

• Acid pKa: 15.445878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7053747
• LogD (pH = 7.4): 1.7070707
• Log P: 1.7070924
• Molar Refractivity: 51.1834 cm^3
• Polarizability: 20.816496 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.943

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%