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2702-58-1 molecular structure
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methyl 3,5-dinitrobenzoate

ChemBase ID: 118827
Molecular Formular: C8H6N2O6
Molecular Mass: 226.14304
Monoisotopic Mass: 226.02258592
SMILES and InChIs

SMILES:
[N+](=O)(c1cc([N+](=O)[O-])cc(C(=O)OC)c1)[O-]
Canonical SMILES:
COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
InChIKey:
POGCCFLNFPIIGW-UHFFFAOYSA-N

Cite this record

CBID:118827 http://www.chembase.cn/molecule-118827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,5-dinitrobenzoate
IUPAC Traditional name
methyl 3,5-dinitrobenzoate
Synonyms
methyl 3,5-dinitrobenzoate
Methyl 3,5-dinitrobenzoate
3,5-Dinitrobenzoic acid methyl ester
3,5-二硝基苯甲酸甲酯
CAS Number
2702-58-1
EC Number
220-289-9
MDL Number
MFCD00017016
Beilstein Number
1252593
PubChem SID
24864085
162098740
PubChem CID
222067

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.479694  H Acceptors
H Donor LogD (pH = 5.5) 1.8566911 
LogD (pH = 7.4) 1.8566911  Log P 1.8566911 
Molar Refractivity 50.7243 cm3 Polarizability 18.773363 Å3
Polar Surface Area 112.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-109 °C(lit.) expand Show data source
108-112°C expand Show data source
Partition Coefficient
1.828 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
(O2N)2C6H3CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 386367 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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