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73096-39-6 molecular structure
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3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid

ChemBase ID: 31131
Molecular Formular: C8H6N4O2
Molecular Mass: 190.15884
Monoisotopic Mass: 190.04907545
SMILES and InChIs

SMILES:
n1n[nH]c(n1)c1cc(C(=O)O)ccc1
Canonical SMILES:
OC(=O)c1cccc(c1)c1nnn[nH]1
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChIKey:
MIERACSHCALJOM-UHFFFAOYSA-N

Cite this record

CBID:31131 http://www.chembase.cn/molecule-31131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
3-(2H-1,2,3,4-tetrazol-5-yl)benzoic acid
IUPAC Traditional name
3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
3-(2H-1,2,3,4-tetrazol-5-yl)benzoic acid
Synonyms
3-(1H-Tetrazol-5-yl)-benzoic acid
5-(3-Carboxyphenyl)-1H-tetrazole
3-(1H-Tetrazol-5-yl)benzoic acid
3-(2H-tetrazol-5-yl)benzoic acid
3-(1H-四唑-5-基)苯甲酸
CAS Number
73096-39-6
MDL Number
MFCD06797250
MFCD03821131
PubChem SID
160994438
PubChem CID
333942

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 333942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7546453  H Acceptors
H Donor LogD (pH = 5.5) -1.7606177 
LogD (pH = 7.4) -3.8794053  Log P 0.9113888 
Molar Refractivity 60.6764 cm3 Polarizability 18.048386 Å3
Polar Surface Area 91.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 - 262°C expand Show data source
284-286°C expand Show data source
Hydrophobicity(logP)
0.74 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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