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

• ChemBase ID: 255076
• Molecular Formular: C10H10Cl2N2O
• Molecular Mass: 245.1052
• Monoisotopic Mass: 244.01701831
• SMILES: n1c(n(c2c1cc(cc2)Cl)CCO)CCl
• Canonical SMILES: OCCn1c(CCl)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H10Cl2N2O/c11-6-10-13-8-5-7(12)1-2-9(8)14(10)3-4-15/h1-2,5,15H,3-4,6H2
• InChIKey: FPBDSBPLKVZYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971412
• PubChem SID: 164310986
• PubChem CID: 28819102

CALCULATED PROPERTIES

• Acid pKa: 15.453779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0039282
• LogD (pH = 7.4): 2.0568101
• Log P: 2.0575314
• Molar Refractivity: 60.1562 cm^3
• Polarizability: 24.411821 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%