5-(4-chloro-3-methylphenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 810779
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1[nH]nnc1c1cc(c(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1C)c1n[nH]nn1
• InChI: InChI=1S/C8H7ClN4/c1-5-4-6(2-3-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: ZUXHJWVZUVPRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-methylphenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-chloro-3-methylphenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-CHLORO-3-METHYL-PHENYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 885278-43-3

CALCULATED PROPERTIES

• Acid pKa: 7.4694343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0121074
• LogD (pH = 7.4): 2.7591975
• Log P: 3.016611
• Molar Refractivity: 63.2662 cm^3
• Polarizability: 19.30977 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%