3-Nitrophthalic Anhydride

Product Information

Molecular Formula:
C8H3NO5
Molecular Weight:
193.11
Description
An intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472).
Synonyms
4-nitroisobenzofuran-1,3-dione; 4-nitro-2-benzofuran-1,3-dione
IUPAC Name
4-nitro-2-benzofuran-1,3-dione
Canonical SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O
InChI
InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChI Key
ROFZMKDROVBLNY-UHFFFAOYSA-N
Boiling Point
411.8 °C at 760 mmHg
Melting Point
163-165 °C (lit.)
Flash Point
Not applicable
Purity
98 %
Density
1.687 g/cm3
Appearance
Yellow hygroscopic powder
LogP
1.42860

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
1.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
193.00112220 g/mol
Monoisotopic Mass
193.00112220 g/mol
Topological Polar Surface Area
89.2Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
307
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-113735828-A Compound for targeted degradation of EGFR (epidermal growth factor receptor), and preparation method and application thereof 2021-09-07
CN-113416200-A Bistable electrochromic fluoran dye and preparation method of device thereof 2021-06-09
CN-113429420-A Preparation method of high-sensitivity temperature-sensing reversible color-changing microcapsule 2021-06-09
JP-2021047461-A Photoreceptor for electrophotographic, its manufacturing method and electrophotographic equipment 2020-12-23
CN-112321550-A Preparation method of aromatic diether dianhydride 2020-11-05
CN-112279767-A Preparation method of diacerein 2020-10-29
RU-2747025-C1 Method for producing 4-(or 5)-aminotetra-c1-c2-alkylrodamines 2020-10-23
RU-2747027-C1 Method for producing mixture of 4(or 5)-nitrotetraethylrodamines 2020-10-23
JP-7008291-B1 Mask cleaning method, cleaning liquid, cleaning equipment, and manufacturing method of organic devices 2020-10-14
CN-112079803-A Synthesis method of 4-halogenated phthalic anhydride and derivatives thereof 2020-09-11

Literatures

PMID Publication Date Title Journal
22819190 2012-08-15 Design and synthesis of marine fungal phthalide derivatives as PPAR-γ agonists Bioorganic & medicinal chemistry
22091134 2011-08-01 4-Nitro-N-phthalyl-l-tryptophan Acta crystallographica. Section E, Structure reports online
18313250 2008-07-15 Analytical method for determination of allylic isoprenols in rat tissues by liquid chromatography/tandem mass spectrometry following chemical derivatization with 3-nitrophtalic anhydride Journal of pharmaceutical and biomedical analysis
17268092 2007-02-01 Thalidomide analogs from diamines: Synthesis and evaluation as inhibitors of TNF-alpha production Chemical & pharmaceutical bulletin
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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