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220429-71-0 molecular structure
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5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole

ChemBase ID: 40134
Molecular Formular: C9H8N4
Molecular Mass: 172.18662
Monoisotopic Mass: 172.07489628
SMILES and InChIs

SMILES:
n1nc(n[nH]1)/C=C/c1ccccc1
Canonical SMILES:
c1ccc(cc1)/C=C/c1n[nH]nn1
InChI:
InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+
InChIKey:
UHYGCMNTYAEAHI-VOTSOKGWSA-N

Cite this record

CBID:40134 http://www.chembase.cn/molecule-40134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole
5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole
5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole
Synonyms
5-Styryl-2H-1,2,3,4-tetraazole
5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole
5-(beta-Styryl)-2H-1,2,3,4-tetrazole
5-(beta-苯乙烯基)-2H-1,2,3,4-四唑
CAS Number
220429-71-0
MDL Number
MFCD00276928
PubChem SID
162044897
PubChem CID
5795731

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.348986  H Acceptors
H Donor LogD (pH = 5.5) 2.7055218 
LogD (pH = 7.4) 2.3976912  Log P 2.7114549 
Molar Refractivity 53.0497 cm3 Polarizability 18.562477 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187 °C expand Show data source
185-187°C expand Show data source
Hydrophobicity(logP)
1.189 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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