5-[(2,6-dichlorophenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 88116
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: n1nnc([nH]1)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cc1nnn[nH]1)Cl
• InChI: InChI=1S/C8H6Cl2N4/c9-6-2-1-3-7(10)5(6)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
• InChIKey: NDMAQUNWOYUOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,6-dichlorophenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(2,6-dichlorophenyl)methyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2,6-Dichlorobenzyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD00798114
• PubChem SID: 162075155
• PubChem CID: 2735973

CALCULATED PROPERTIES

• Acid pKa: 4.823456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6826845
• LogD (pH = 7.4): 0.8263491
• Log P: 2.3945296
• Molar Refractivity: 57.0908 cm^3
• Polarizability: 20.604 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant