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16687-60-8 molecular structure
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5-(4-nitrophenyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 92648
Molecular Formular: C7H5N5O2
Molecular Mass: 191.1469
Monoisotopic Mass: 191.04432443
SMILES and InChIs

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

Cite this record

CBID:92648 http://www.chembase.cn/molecule-92648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
16687-60-8
MDL Number
MFCD00068729
Beilstein Number
192840
PubChem SID
162079346
PubChem CID
285163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 285163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3234515  H Acceptors
H Donor LogD (pH = 5.5) 1.9022197 
LogD (pH = 7.4) 1.5818479  Log P 1.9085091 
Molar Refractivity 59.7407 cm3 Polarizability 17.60781 Å3
Polar Surface Area 97.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
223(dec.)°C expand Show data source
ca 223°C dec. expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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