chempirical

3-Nitrophthalic anhydride

C8H3NO5CAS 641-70-3193.11 g/mol

Open in Covalent MOL file
OOON+OO−
Acid anhydrideNitro

Properties

Molecular formula
C8H3NO5
Molar mass
193.11 g/mol
Exact mass
193.0011 Da
Density
1.364 g/mL (at 25 °C)
Melting point
164 °C
logP
0.91Crippen estimate
Polar surface area
86.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
641-70-3
SMILES
O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIKey
ROFZMKDROVBLNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H

Weigh it out

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Names and synonyms

8 names
  • 1,3-Isobenzofurandione, 4-nitro-
  • Phthalic anhydride, 3-nitro-
  • 4-Nitro-1,3-isobenzofurandione
  • 3-Nitrophthalic acid anhydride
  • NSC 27006
  • NSC 4134
  • 4-Nitroisobenzofuran-1,3-dione
  • 4-Nitro-2-benzofuran-1,3-dione

Reactions

Work with 3-Nitrophthalic anhydride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl 3-nitrophthalate13365-26-971 % similar 2-Methyl-6-nitrobenzoic anhydride434935-69-068 % similar 1,5-Dinitro-9,10-anthracenedione82-35-961 % similar 1,8-Dinitro-9,10-anthracenedione129-39-559 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-259 % similar 1-Nitroanthraquinone82-34-856 % similar Methyl 2-nitrobenzoate606-27-955 % similar Methyl 3-nitroanthranilate57113-91-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrophthalic anhydride5466-84-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook