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

• ChemBase ID: 812270
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1[nH]nnc1Cc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)Cc1n[nH]nn1
• InChI: InChI=1S/C8H7ClN4/c9-7-3-1-2-6(4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: VIWWDINFPKJOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.2809505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4726515
• LogD (pH = 7.4): 2.1307347
• Log P: 2.479582
• Molar Refractivity: 52.1602 cm^3
• Polarizability: 18.64465 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%