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24341-76-2 molecular structure
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(2-methyl-3,5-dinitrophenyl)boronic acid

ChemBase ID: 76490
Molecular Formular: C7H7BN2O6
Molecular Mass: 225.95128
Monoisotopic Mass: 226.03971635
SMILES and InChIs

SMILES:
B(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C)(O)O
Canonical SMILES:
[O-][N+](=O)c1cc(B(O)O)c(c(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C7H7BN2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3,11-12H,1H3
InChIKey:
ZESXGHPFWNSQQV-UHFFFAOYSA-N

Cite this record

CBID:76490 http://www.chembase.cn/molecule-76490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methyl-3,5-dinitrophenyl)boronic acid
IUPAC Traditional name
2-methyl-3,5-dinitrophenylboronic acid
Synonyms
2-Borono-4,6-dinitrotoluene
3,5-Dinitro-2-methylbenzeneboronic acid 96%
(3,5-DINITRO-2-METHYLPHENYL)BORONIC ACID
3,5-Dinitro-2-methylbenzeneboronic acid
3,5-二硝基-2-甲基苯硼酸
CAS Number
24341-76-2
MDL Number
MFCD00757434
PubChem SID
162041394
PubChem CID
4353496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4353496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.138834  H Acceptors
H Donor LogD (pH = 5.5) 2.0132089 
LogD (pH = 7.4) 1.9417571  Log P 2.0142 
Molar Refractivity 48.2857 cm3 Polarizability 19.266386 Å3
Polar Surface Area 126.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-128°C expand Show data source
122-128°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% 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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