chempirical

Isatoic anhydride

C8H5NO3CAS 118-48-9163.13 g/mol

Open in Covalent MOL file
OOOHN
Phenol

Properties

Molecular formula
C8H5NO3
Molar mass
163.13 g/mol
Exact mass
163.0269 Da
Melting point
243 °C (decomposes)
Water solubility
miscible
logP
0.89Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
118-48-9
SMILES
O=c1oc(O)nc2ccccc12
InChIKey
TXJUTRJFNRYTHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 2H-3,1-Benzoxazine-2,4(1H)-dione
  • Isatoic acid anhydride
  • Benzoic acid, 2-(carboxyamino)-, cyclic anhydride
  • 2,4-Dioxo-1,2-dihydro-4H-3,1-benzoxazine
  • 1,2-Dihydro-3,1-benzoxazine-2,4-dione
  • 1H-Benz[d][1,3]oxazine-2,4-dione
  • 3,1-Benzoxazine-2,4(1H)-dione
  • NSC 104662
  • NSC 29555
  • 2,4-Dihydro-1H-3,1-benzoxazine-2,4-dione
  • 1H-3,1-Benzoxazine-2,4-dione
  • 2-Hydroxy-4H-3,1-benzoxazin-4-one

Reactions

Work with Isatoic 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

5-Chloroisatoic anhydride4743-17-359 % similar Uv 363818600-59-459 % similar 2-Methyl-4H-3,1-benzoxazin-4-one525-76-859 % similar 2(3H)-Benzoxazolone59-49-453 % similar 5-Nitroisatoic anhydride4693-02-152 % similar Diphenic anhydride6050-13-147 % similar 6(5H)-Phenanthridinone1015-89-041 % similar Urolithin B1139-83-940 % similar

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

Same formula

2H-1,3-Benzoxazine-2,4(3H)-dione2037-95-8 N-Hydroxyphthalimide524-38-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia