6-chloro-1-methyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 245082
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1(c(nc2c1cc(cc2)Cl)C=O)C
• Canonical SMILES: O=Cc1nc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClN2O/c1-12-8-4-6(10)2-3-7(8)11-9(12)5-13/h2-5H,1H3
• InChIKey: VEHAYIARTMUDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-1-methyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 6-chloro-1-methyl-1H-1,3-benzodiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD14584609
• PubChem SID: 164300992
• PubChem CID: 45078056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4643683
• LogD (pH = 7.4): 2.4659445
• Log P: 2.4659648
• Molar Refractivity: 50.718 cm^3
• Polarizability: 20.178335 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%