2-(1H-1,3-benzodiazol-2-yl)-1-(3-chlorophenyl)ethan-1-one

• ChemBase ID: 229176
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H11ClN2O/c16-11-5-3-4-10(8-11)14(19)9-15-17-12-6-1-2-7-13(12)18-15/h1-8H,9H2,(H,17,18)
• InChIKey: ZSQKWFLSMUVVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3-chlorophenyl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-(3-chloro-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03965315
• PubChem SID: 164285086
• PubChem CID: 2386173

CALCULATED PROPERTIES

• Acid pKa: 10.632655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4594042
• LogD (pH = 7.4): 3.6299503
• Log P: 3.633081
• Molar Refractivity: 74.3752 cm^3
• Polarizability: 29.838455 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%