1-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 273367
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c([nH]c2c1cc(cc2)Cl)C(O)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C9H9ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,1H3,(H,11,12)
• InChIKey: VFJYRNNAJWCSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00110960
• PubChem SID: 164329277
• PubChem CID: 2737917

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7375202
• Log P: 1.7381296
• Molar Refractivity: 50.4101 cm^3
• Polarizability: 20.807295 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.0192
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6989473

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%