5-chloro-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 816287
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c12[nH]c(nc1cc(cc2)Cl)C=O
• Canonical SMILES: O=Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-4H,(H,10,11)
• InChIKey: LCVUEIXVCGCYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-CHLORO-

Database IDs

• CAS Number: 39811-11-5

CALCULATED PROPERTIES

• Acid pKa: 9.083313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2406793
• LogD (pH = 7.4): 2.234459
• Log P: 2.2422886
• Molar Refractivity: 45.8213 cm^3
• Polarizability: 18.419716 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%