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10463-37-3 molecular structure
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2-(4-hydroxy-3,5-dinitrophenyl)acetic acid

ChemBase ID: 52110
Molecular Formular: C8H6N2O7
Molecular Mass: 242.14244
Monoisotopic Mass: 242.01750054
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-])O
Canonical SMILES:
OC(=O)Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
InChIKey:
MLVYQQLUGFSXQH-UHFFFAOYSA-N

Cite this record

CBID:52110 http://www.chembase.cn/molecule-52110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxy-3,5-dinitrophenyl)acetic acid
IUPAC Traditional name
(4-hydroxy-3,5-dinitrophenyl)acetic acid
Synonyms
3,5-Dinitro-4-hydroxyphenylacetic acid
3,5-Dinitro-4-hydroxyphenylacetic acid
3,5-DINITRO-4-HYDROXYPHENYL ACETIC ACID
3,5-二硝基-4-羟基苯基乙酸
CAS Number
10463-37-3
MDL Number
MFCD00016995
Beilstein Number
2665595
PubChem SID
162056873
PubChem CID
98596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4791543  H Acceptors
H Donor LogD (pH = 5.5) -2.9902205 
LogD (pH = 7.4) -4.1871467  Log P 1.1873971 
Molar Refractivity 51.9875 cm3 Polarizability 19.286394 Å3
Polar Surface Area 143.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-168°C expand Show data source
166-168°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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210994 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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