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21505-14-6 molecular structure
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4-bromo-5-phenyl-1H-1,2,3-triazole

ChemBase ID: 142988
Molecular Formular: C8H6BrN3
Molecular Mass: 224.05734
Monoisotopic Mass: 222.97450921
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c(nn[nH]1)Br
Canonical SMILES:
Brc1nn[nH]c1c1ccccc1
InChI:
InChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKey:
JHODODBNOMARQV-UHFFFAOYSA-N

Cite this record

CBID:142988 http://www.chembase.cn/molecule-142988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-phenyl-1H-1,2,3-triazole
IUPAC Traditional name
4-bromo-5-phenyl-1H-1,2,3-triazole
Synonyms
4-Bromo-5-phenyl-1H-1,2,3-triazole
4-溴-5-苯基-1H-1,2,3-三唑
CAS Number
21505-14-6
MDL Number
MFCD12028718
PubChem SID
162237214
PubChem CID
51345776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712566 external link Add to cart Please log in.
Data Source Data ID
PubChem 51345776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2380486  H Acceptors
H Donor LogD (pH = 5.5) 2.430382 
LogD (pH = 7.4) 2.063693  Log P 2.438055 
Molar Refractivity 51.5811 cm3 Polarizability 20.006414 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (HPLC) expand Show data source
97.0-103.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C8H6BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712566 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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