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643-43-6 molecular structure
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2-(2,4-dinitrophenyl)acetic acid

ChemBase ID: 90239
Molecular Formular: C8H6N2O6
Molecular Mass: 226.14304
Monoisotopic Mass: 226.02258592
SMILES and InChIs

SMILES:
OC(=O)Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
OC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
InChIKey:
KCNISYPADDTFDO-UHFFFAOYSA-N

Cite this record

CBID:90239 http://www.chembase.cn/molecule-90239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dinitrophenyl)acetic acid
IUPAC Traditional name
(2,4-dinitrophenyl)acetic acid
Synonyms
2,4-Dinitrophenylacetic acid
2,4-DINITROPHENYLACETIC ACID
2,4-Dinitrophenylacetic acid 98%
2,4-DINITROPHENOXAZINE
2-(2,4-Dinitrophenyl)acetic acid
2,4-二硝基苯乙酸
CAS Number
643-43-6
EC Number
211-398-2
MDL Number
MFCD00007227
Beilstein Number
1990798
PubChem SID
24866407
24852576
162077076
PubChem CID
221513

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5799901  H Acceptors
H Donor LogD (pH = 5.5) -1.3341287 
LogD (pH = 7.4) -2.016817  Log P 1.4909625 
Molar Refractivity 50.0066 cm3 Polarizability 18.570822 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
169-175 °C(lit.) expand Show data source
171-174°C expand Show data source
177-182°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
AH2230000 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
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) 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
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(O2N)2C6H3CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214677 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05202701 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 209562 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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