5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde

• ChemBase ID: 80361
• Molecular Formular: C8H5ClN4O
• Molecular Mass: 208.6045
• Monoisotopic Mass: 208.01518848
• SMILES: n1nncn1c1c(cc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1n1cnnn1
• InChI: InChI=1S/C8H5ClN4O/c9-7-1-2-8(6(3-7)4-14)13-5-10-11-12-13/h1-5H
• InChIKey: JYIIRAPFQHKOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(1,2,3,4-tetrazol-1-yl)benzaldehyde
• Synonyms: 1-(4-Chloro-2-formylphenyl)-1H-tetrazole; 5-Chloro-2-(1H-tetrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 879016-22-5
• MDL Number: MFCD09031766
• PubChem SID: 162067481
• PubChem CID: 11543019

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3272171
• LogD (pH = 7.4): 1.3272172
• Log P: 1.3272172
• Molar Refractivity: 54.3817 cm^3
• Polarizability: 19.482166 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant