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1064721-11-4 molecular structure
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7-bromo-1H-1,2,3-benzotriazole

ChemBase ID: 291552
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
Brc1c2[nH]nnc2ccc1
Canonical SMILES:
Brc1cccc2c1[nH]nn2
InChI:
InChI=1S/C6H4BrN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey:
DNJANJSHTMOQOV-UHFFFAOYSA-N

Cite this record

CBID:291552 http://www.chembase.cn/molecule-291552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1H-1,2,3-benzotriazole
IUPAC Traditional name
4-bromo-3H-1,2,3-benzotriazole
Synonyms
7-Bromo-1H-benzo[d][1,2,3]triazole
CAS Number
1064721-11-4
MDL Number
MFCD11226749
PubChem SID
180677083
PubChem CID
21707869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231496 Please log in.
Data Source Data ID
PubChem 21707869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.755364  H Acceptors
H Donor LogD (pH = 5.5) 2.0676847 
LogD (pH = 7.4) 1.9159698  Log P 2.0700347 
Molar Refractivity 41.6809 cm3 Polarizability 16.567434 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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