2-(2-chloro-1H-1,3-benzodiazol-1-yl)-1-phenylethan-1-one

• ChemBase ID: 233695
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1(c(nc2c1cccc2)Cl)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Cl)nc2c1cccc2
• InChI: InChI=1S/C15H11ClN2O/c16-15-17-12-8-4-5-9-13(12)18(15)10-14(19)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: NKEGAEKDQQDLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-1H-1,3-benzodiazol-1-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(2-chloro-1,3-benzodiazol-1-yl)-1-phenylethanone
• Synonyms: 2-(2-chloro-1H-benzimidazol-1-yl)-1-phenylethanone

Database IDs

• CAS Number: 23085-45-2
• MDL Number: MFCD00182104
• PubChem SID: 164289605
• PubChem CID: 2305162

CALCULATED PROPERTIES

• Acid pKa: 14.954661
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6278644
• LogD (pH = 7.4): 3.6293972
• Log P: 3.6294167
• Molar Refractivity: 74.7928 cm^3
• Polarizability: 29.93127 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.385

Product Information

• Purity: 95%