5-[(4-chlorophenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 28321
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1n[nH]c(n1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H7ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: PNVBWDXECSSTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-Chlorobenzyl)-1H-tetrazole; 5-(4-Chlorobenzyl)-2H-1,2,3,4-tetraazole; 5-(4-CHLORO-BENZYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 14064-61-0
• MDL Number: MFCD00099429; MFCD00205200
• PubChem SID: 160991628
• PubChem CID: 723585

CALCULATED PROPERTIES

• Acid pKa: 7.2842817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.472704
• LogD (pH = 7.4): 2.1325057
• Log P: 2.479582
• Molar Refractivity: 52.1602 cm^3
• Polarizability: 18.643988 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%