5-(chloromethyl)-1-(4-nitrophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 16388
• Molecular Formular: C8H6ClN5O2
• Molecular Mass: 239.61854
• Monoisotopic Mass: 239.02100214
• SMILES: n1(c2ccc(cc2)[N+](=O)[O-])c(nnn1)CCl
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClN5O2/c9-5-8-10-11-12-13(8)6-1-3-7(4-2-6)14(15)16/h1-4H,5H2
• InChIKey: UDRUPPHUONOWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(4-nitrophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(4-nitrophenyl)-1,2,3,4-tetrazole
• Synonyms: 5-Chloromethyl-1-(4-nitro-phenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD00454007
• PubChem SID: 160979695
• PubChem CID: 3131955

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6110629
• LogD (pH = 7.4): 1.6110629
• Log P: 1.6110629
• Molar Refractivity: 59.5115 cm^3
• Polarizability: 21.332897 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false