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24964-88-3 molecular structure
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3-methyl-4-nitrobenzene-1-diazonium trifluoroborane fluoride

ChemBase ID: 173858
Molecular Formular: C7H6BF4N3O2
Molecular Mass: 250.9460528
Monoisotopic Mass: 251.04891973
SMILES and InChIs

SMILES:
c1(ccc(cc1C)[N+]#N)[N+](=O)[O-].B(F)(F)F.[F-]
Canonical SMILES:
FB(F)F.N#[N+]c1ccc(c(c1)C)[N+](=O)[O-].[F-]
InChI:
InChI=1S/C7H6N3O2.BF3.FH/c1-5-4-6(9-8)2-3-7(5)10(11)12;2-1(3)4;/h2-4H,1H3;;1H/q+1;;/p-1
InChIKey:
HLVQIFYQLNQNQY-UHFFFAOYSA-M

Cite this record

CBID:173858 http://www.chembase.cn/molecule-173858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-nitrobenzene-1-diazonium trifluoroborane fluoride
IUPAC Traditional name
3-methyl-4-nitrobenzenediazonium boron trifluoride fluoride
Synonyms
3-Methyl-4-nitrobenzenediazonium Tetrafluoroborate
CAS Number
24964-88-3
PubChem SID
164229768
PubChem CID
71750406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M323610 external link Add to cart
PubChem 71750406 external link
Data Source Data ID Price
TRC
M323610 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.564558  H Acceptors
H Donor LogD (pH = 5.5) 2.263145 
LogD (pH = 7.4) 2.263145  Log P 2.263145 
Molar Refractivity 64.07 cm3 Polarizability 15.340326 Å3
Polar Surface Area 73.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Apperance
Brown Crystalline Solid expand Show data source
Melting Point
112-115°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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