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O-(2,4-dinitrophenyl)hydroxylamine

HCID 87140
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
17508-17-7
Standard SMILES
NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
YLACRFYIUQZNIV-UHFFFAOYSA-N
Molecular formula
C6H5N3O5
Average molar mass
199.12 g/mol
Monoisotopic mass
199.02292026

Overview

structure given in first source

Names & identifiers

Preferred name
O-(2,4-dinitrophenyl)hydroxylamine
IUPAC
O-(2,4-dinitrophenyl)hydroxylamine
English name
O-(2,4-dinitrophenyl)hydroxylamine
Molecular formula
C6H5N3O5
Molecular weight
199.12

Names & synonyms

O-(2,4-Dinitrophenyl)hydroxylamine17508-17-72,4-Dinitrophenoxyamine2,4-Nitrophenoxyamine1-Aminooxy-2,4-dinitrobenzeneI1308NOV00NSC-148499DTXSID20169926RefChem:855089DTXCID4092417241-512-6Hydroxylamine, O-(2,4-dinitrophenyl)-
Show more names
2,4-DinitrophenylhydroxylamineNSC 1484994-dinitrophenyl)hydroxylamine1-aMinooxy-2,4-dinitro-benzeneHydroxylaMine,O-(2,4-dinitrophenyl)-O-(2,4-Dinitrophenyl)hydroxylamine,98%TIANFUCHEM--17508-17-7---O-(2,4-dinitrophenyl)hydroxylamine
DNPAC6H5N3O5MFCD00075001O-(2,4-dinitro-phenyl)-hydroxylamineUNII-I1308NOV001-(aminooxy)-2,4-dinitrobenzene1-Aminooxy-2,4-dinitrobenzene; 2,4-Dinitrophenoxyamine; 2,4-Nitrophenoxyamine; DNPA; NSC 148499;EINECS 241-512-6

Database identifiers

CAS
17508-17-7
PubChem CID
87140
DTXSID
DTXSID20169926
UNII
I1308NOV00
EC Number
241-512-6
Nikkaji
J287.066E

Properties

Computed structural propertiesFilling in

XLogP
0.7
Topological polar surface area
127 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
14
Formal charge
0
Complexity
235

Physicochemical properties

Melting point
112.5 °C · 112.5°C
Boiling point
336.62 °C · 336.62°C (rough estimate)
Density
1.6937 · 1.6937 (rough estimate)
refractive index
1.691 · 1.6910 (estimate)
storage temp.
2 · 2-8°C(protect from light)
solubility
DMSO (Sparingly), Methanol (Slightly)
form
solid
pka
-1.07 · -1.07±0.70(Predicted)
color
yellow
InChI
InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2
InChIKey
YLACRFYIUQZNIV-UHFFFAOYSA-N
SMILES
NOC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
FDA UNII
1308 NOV00 · I1308NOV00
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.6%)

Safety data

tsca
No
hs_code
29221990
risk_code
22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesEfficient agent for metal-free amination of arylboronic acids leading to primary anilines. Reagents used in Rhodium-catalyzed aziridines formation.

UsesO-(2,4-Dinitrophenyl)hydroxylamine is a rapid active-site-directed inhibitor of D-amino acid oxidase; modification results in specific incorporation of an amine group into an accessible nucleophilic r esidue with concomitant release of 2,4-dinitrophenol.

Preparation methods · 1 item

PreparationTo a stirred solution of 13.3 gm (0.1 mole) of t-butyl JV-hydroxycar-bamate and 5.6 gm (0.1 mole) of potassium hydroxide in 200 ml of absolute ethanol is added 20.2 gm (0.1 mole) of 2,4-dinitrochlorobenzene. The resultant deep red solution is stirred at room temperature for 1 hr; then enough glacial acetic acid is added dropwise to produce a light yellow solution. The solution is poured into 1.5 liters of cold water. The yellow oil which separates is gradually converted to crystals. The solid -butyl JV-(2,4-dinitrophenoxy)carbamate is separated, dried, and recrystallized from an ethyl acetate-hexane mixture to afford 16.4 gm (53%), m.p. 74-75°C. To 15 ml of trifluoroacetic acid is added 4 gm (0.0133 mole) of the i-butyl J/V-(2,4-dinitrophenoxy)carbamate. After the evolution of carbon dioxide has subsided, the solution is poured into 100 ml of ice water. The resultant oily layer crystallizes on standing to afford 2.5 gm (95%), m.p. 112°C (from ethanol). Recently it was discovered that the alkylation of ethyl JV-hydroxy-carbamate under alkaline conditions, particularly in a DMF medium at 60°C in the presence of sodium bicarbonate, leads to the ultimate formation of O-alkylated hydroxylamines. On the other hand, at 80-85°C, the direct alkylation without the presence of a base ultimately leads to N-alkylhydrox-ylamines (see Table I) [59]. The reaction of ethylazidoformate with an alcohol, while perhaps haz­ardous, may have some merit (Eqs. 31-33). The overall yield, based on ethyl chloroformate, is said to be on the order of 60%.

Upstream & downstream products

Upstream raw materials

2-(2,4-Dinitro-phenoxy)-isoindole-1,3-dione

Related reactions

86 records
New reaction record
HRID 110424 reaction equation
HRID 110424As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119621 reaction equation
HRID 119621As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 150108 reaction equation
HRID 150108As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 165648 reaction equation
HRID 165648As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 211067 reaction equation
HRID 211067As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 212269 reaction equation
HRID 212269As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 234046 reaction equation
HRID 234046As reactantuspto-grants-1997_01
HRID 282874 reaction equation
HRID 282874As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
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Compound notes

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More actions
New noteNew reactionRequest quotes
302 · H302-H315-H319-H335
Precautionary statements
261 · P261-P305+P351+P338
Risk Statements
22 · 22-36/37/38
Safety Statements
26 · 26
TSCA
No
HS Code
29221990 · 29221990
Hydrazine hydrate
Dichloromethane