3-Nitrophthalonitrile CAS#: 51762-67-5; ChemWhat Code: 22943

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3-Nitrophthalonitrile
IUPAC Name3-nitrobenzene-1,2-dicarbonitrile
Molecular StructureStructure of 3-Nitrophthalonitrile CAS 51762-67-5
CAS Registry Number 51762-67-5
EINECS Number610-727-0
MDL NumberMFCD00191558
Beilstein Registry Number2263686
Synonyms3-nitrobenzene-1,2-dicarbonitrile3-nitrophthalonitrile
Molecular FormulaC8H3N3O2
Molecular Weight173.128
InChIInChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChI KeyUZJZIZFCQFZDHP-UHFFFAOYSA-N
Canonical SMILESc1cc(c(c(c1)[N+](=O)[O-])C#N)C#N
Patent Information
Patent IDTitlePublication Date
EP3498694NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS2019
WO2019/126730CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS2019
US2018/230157PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES2018
WO2018/169373PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR2018
WO2018/203194DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS2018

Physical Data

AppearanceOff-white powder
SolubilitySoluble in methanol. Insoluble in water.
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
165 – 166
160ethanol
160 – 162

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1H
Chemical shifts13CCDCl3
Spectrum1Hdimethylsulfoxide-d6
Spin-spin coupling constantsdimethylsulfoxide-d6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Bandsneat (no solvent)3132 – 748 cm**(-1)
BandsKBr
Description (Mass Spectrometry)
spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-Nitrophthalonitrile CAS 51762-67-5
Route of Synthesis (ROS) of 3-Nitrophthalonitrile CAS 51762-67-5
ConditionsYield
With lithium hydroxide monohydrate In dimethyl sulfoxide at 25℃; for 12h;88%
With lithium hydrochloride monohydrate In dimethyl sulfoxide at 20℃; for 26h;86%
With lithium hydroxide In dimethyl sulfoxide at 20℃; for 48h;78%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight173.131
logP1.36
HBA2
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)93.4
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
This product is a key intermediate for the synthesis of nitrophthalocyanine, nitrometallic phthalocyanine or other phthalocyanine derivatives.

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