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

• ChemBase ID: 92648
• Molecular Formular: C7H5N5O2
• Molecular Mass: 191.1469
• Monoisotopic Mass: 191.04432443
• SMILES: n1nnc([nH]1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
• InChIKey: MIUOBAHGBPSRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1H-1,2,3,4-tetrazole; 5-(4-nitrophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-nitrophenyl)-1H-1,2,3,4-tetrazole; 5-(4-nitrophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 4-(1H-Tetrazol-5-yl)nitrobenzene; 5-(4-Nitrophenyl)-1H-tetrazole; 5-(4-Nitrophenyl)-1H-tetrazole; 5-(4-NITRO-PHENYL)-2H-TETRAZOLE; 5-(4-硝基苯基)-1H-四唑

Database IDs

• CAS Number: 16687-60-8
• MDL Number: MFCD00068729
• Beilstein Number: 192840
• PubChem SID: 162079346
• PubChem CID: 285163

CALCULATED PROPERTIES

• Acid pKa: 7.3234515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9022197
• LogD (pH = 7.4): 1.5818479
• Log P: 1.9085091
• Molar Refractivity: 59.7407 cm^3
• Polarizability: 17.60781 Å^3
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223(dec.)°C; ca 223°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%