4-(Phenylethynyl)phthalic anhydride

C16H8O3CAS 119389-05-8248.24 g/mol

Open in Covalent MOL file
OOO
Acid anhydrideAlkyne

Properties

Molecular formula
C16H8O3
Molar mass
248.24 g/mol
Exact mass
248.0473 Da
Melting point
152.6–152.7 °C
logP
2.40Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 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
119389-05-8
SMILES
O=C1OC(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey
UPGRRPUXXWPEMV-UHFFFAOYSA-N
InChI
InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H

Weigh it out

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

Names and synonyms

8 names
  • 1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
  • 1,3-Isobenzofurandione, 5-(phenylethynyl)-
  • 5-(2-Phenylethynyl)-1,3-isobenzofurandione
  • 4-(2-Phenylethynyl)phthalic anhydride
  • 2-(3,4-Dicarboxyphenyl)-1-phenylacetylene anhydride
  • 4-(Phenylethynyl)-1,2-benzenedicarboxylic anhydride
  • CKK 2
  • PEPA

Work with 4-(Phenylethynyl)phthalic 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

Phthalic anhydride85-44-953 % similar 5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone2420-87-352 % similar 2,3-Naphthalenedicarboxylic anhydride716-39-252 % similar 4,4'-Oxydiphthalic anhydride1823-59-249 % similar 4-Chlorophthalic anhydride118-45-647 % similar 4,4'-(1,4-Phenylenedioxy)bisphthalic Anhydride17828-53-447 % similar 4-Methylphthalic anhydride19438-61-047 % similar 4,4'-Carbonyldiphthalic anhydride2421-28-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook