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16533-71-4 molecular structure
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4-methyl-3,5-dinitrobenzoic acid

ChemBase ID: 88946
Molecular Formular: C8H6N2O6
Molecular Mass: 226.14304
Monoisotopic Mass: 226.02258592
SMILES and InChIs

SMILES:
OC(=O)c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(cc(c1C)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey:
LZWWZQXBKVZKIP-UHFFFAOYSA-N

Cite this record

CBID:88946 http://www.chembase.cn/molecule-88946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3,5-dinitrobenzoic acid
IUPAC Traditional name
4-methyl-3,5-dinitrobenzoic acid
Synonyms
3,5-Dinitro-4-toluic acid
3,5-Dinitro-4-methylbenzoic acid
4-Methyl-3,5-dinitrobenzoic acid
4-Methyl-3,5-dinitrobenzoic acid
3,5-Dinitro-4-methylbenzoic acid
3,5-Dinitro-p-toluic acid
3,5-二硝基-4-甲基苯甲酸
3,5-二硝基对甲基苯甲酸
4-甲基-3,5-二硝基苯甲酸
CAS Number
16533-71-4
EC Number
240-603-8
MDL Number
MFCD00007175
Beilstein Number
2507949
PubChem SID
24848299
162075832
PubChem CID
85477

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1917675  H Acceptors
H Donor LogD (pH = 5.5) -0.26080388 
LogD (pH = 7.4) -1.4226613  Log P 2.0242186 
Molar Refractivity 50.9964 cm3 Polarizability 18.484642 Å3
Polar Surface Area 123.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-158 °C(lit.) expand Show data source
158°C expand Show data source
158-162 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(O2N)2C6H2(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136883 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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