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28249-49-2 molecular structure
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(4-methyl-3,5-dinitrophenyl)boronic acid

ChemBase ID: 296074
Molecular Formular: C7H7BN2O6
Molecular Mass: 225.95128
Monoisotopic Mass: 226.03971635
SMILES and InChIs

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

Cite this record

CBID:296074 http://www.chembase.cn/molecule-296074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methyl-3,5-dinitrophenyl)boronic acid
IUPAC Traditional name
4-methyl-3,5-dinitrophenylboronic acid
Synonyms
3,5-Dinitro-4-methylphenylboronic acid
3,5-Dinitro-p-tolueneboronic acid
3,5-Dinitro-4-methylbenzeneboronic acid
3,5-二硝基-4-甲基苯硼酸
CAS Number
28249-49-2
MDL Number
MFCD08060935
PubChem SID
180681605
PubChem CID
17998947

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17998947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.201328  H Acceptors
H Donor LogD (pH = 5.5) 2.0133417 
LogD (pH = 7.4) 1.950799  Log P 2.0142 
Molar Refractivity 48.2857 cm3 Polarizability 19.267578 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
ca 280°C dec. 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 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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