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211943-12-3 molecular structure
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5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole

ChemBase ID: 142047
Molecular Formular: C5H3BrN4S
Molecular Mass: 231.07312
Monoisotopic Mass: 229.92617912
SMILES and InChIs

SMILES:
c1cc(sc1c1[nH]nnn1)Br
Canonical SMILES:
Brc1ccc(s1)c1nnn[nH]1
InChI:
InChI=1S/C5H3BrN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
InChIKey:
GJHHXCMGAACACG-UHFFFAOYSA-N

Cite this record

CBID:142047 http://www.chembase.cn/molecule-142047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole
Synonyms
5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole
5-(5-Bromo-2-thienyl)-1H-tetrazole
5-(5-Bromo-2-thienyl)-1H-tetrazole solution
5-(5-溴-2-噻吩基)-1H-四唑
5-(5-溴-2-噻吩基)-1H-四唑 溶液
CAS Number
211943-12-3
EC Number
000-000-0
MDL Number
MFCD01075734
PubChem SID
24883439
162236278
PubChem CID
7021538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7681572  H Acceptors
H Donor LogD (pH = 5.5) 0.59109855 
LogD (pH = 7.4) 0.35798436  Log P 1.9657025 
Molar Refractivity 57.0928 cm3 Polarizability 17.426952 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
ca 225°C dec. expand Show data source
Boiling Point
157-158 °C expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
1.087 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4640 expand Show data source
Hydrophobicity(logP)
1.756 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
61-10-20/21-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
53-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H315-H319-H332-H335-H360D expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P201-P261-P305 + P351 + P338-P308 + P313 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2265 3/PG 3 expand Show data source
Purity
95% expand Show data source
98+% expand Show data source
Concentration
30% in DMF expand Show data source
Empirical Formula (Hill Notation)
C5H3BrN4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 646180 external link
Other Notes
Solid Material is a potential explosive (DSC on solid 806 J/g at 239°C).
Packaging
1, 5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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