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

• ChemBase ID: 271637
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: n1n[nH]c(n1)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H7N5O2/c14-13(15)7-3-1-6(2-4-7)5-8-9-11-12-10-8/h1-4H,5H2,(H,9,10,11,12)
• InChIKey: IFCSVRFWBHAENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01240038
• PubChem SID: 164327547
• PubChem CID: 4118000

CALCULATED PROPERTIES

• Acid pKa: 4.862567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44272086
• LogD (pH = 7.4): -0.43787864
• Log P: 1.1264244
• Molar Refractivity: 54.8059 cm^3
• Polarizability: 18.722794 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%