3,9-Perylenedicarboxylic acid
Basic information
- CAS
6364-19-8- Standard SMILES
O=C(O)c1ccc2c3cccc4c(C(=O)O)ccc(c5cccc1c52)c43- InChIKey
SDPOODQJUWAHOW-UHFFFAOYSA-N- Molecular formula
- C22H12O4
- Average molar mass
- 340.3 g/mol
- Monoisotopic mass
- 340.07355886
Names & identifiers
- Preferred name
- 3,9-Perylenedicarboxylic acid
- IUPAC
- perylene-3,9-dicarboxylic acid
- English name
- 3,9-perylenedicarboxylic acid
- Molecular formula
- C22H12O4
- Molecular weight
- 340.33
Names & synonyms
3,9-Perylenedicarboxylic acid6364-19-8EINECS 228-852-0DTXSID40213016RefChem:91944DTXCID40135507228-852-0perylene-3,9-dicarboxylic acid3,9-PerylenedicarboxylicacidMFCD00082168C22H12O43.9-Perylendicarbonsaure
Show more names
DK7729
7K3F5LQ5TNSCHEMBL28007perylene-3,9-dicarboxylicaciperylene-3,9-dicarboxylicacidorb3213263SCHEMBL29450078SCHEMBL37715856SDPOODQJUWAHOW-UHFFFAOYSA-N
Database identifiers
- CAS
6364-19-8- PubChem CID
- 80718
- DTXSID
DTXSID40213016- UNII
- 7K3F5LQ5TN
- EC Number
- 228-852-0
- Nikkaji
- J39.589G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 549
Physicochemical properties
- Boiling point
- 694.3 · 694.3±28.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.03 · 3.03±0.30(Predicted)
- Appearance
- Brown to dark brown Solid
- InChI
- InChI=1S/C22H12O4/c23-21(24)17-9-8-16-12-4-2-6-14-18(22(25)26)10-7-15(20(12)14)11-3-1-5-13(17)19(11)16/h1-10H,(H,23,24)(H,25,26)
- InChIKey
- SDPOODQJUWAHOW-UHFFFAOYSA-N
- SMILES
- C1=C2C3=C(C4C5=C(C=CC=C52)C(C(O)=O)=CC=4)C=CC=C3C(C(O)=O)=C1
Chemistry & industry
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