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15294-81-2 molecular structure
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4,5-dibromo-1H-1,2,3-triazole

ChemBase ID: 58530
Molecular Formular: C2HBr2N3
Molecular Mass: 226.85744
Monoisotopic Mass: 224.85372105
SMILES and InChIs

SMILES:
[nH]1nnc(c1Br)Br
Canonical SMILES:
Brc1[nH]nnc1Br
InChI:
InChI=1S/C2HBr2N3/c3-1-2(4)6-7-5-1/h(H,5,6,7)
InChIKey:
GUQUYKTWVBJKFL-UHFFFAOYSA-N

Cite this record

CBID:58530 http://www.chembase.cn/molecule-58530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dibromo-1H-1,2,3-triazole
IUPAC Traditional name
4,5-dibromo-1H-1,2,3-triazole
Synonyms
4,5-Dibromo-1H-1,2,3-triazole
CAS Number
15294-81-2
MDL Number
MFCD08062401
PubChem SID
162063293
PubChem CID
312397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 312397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9548383  H Acceptors
H Donor LogD (pH = 5.5) 1.2130289 
LogD (pH = 7.4) 0.105143644  Log P 1.3399367 
Molar Refractivity 33.9722 cm3 Polarizability 12.800089 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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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