HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 334608Generated: November 4, 2026
Pyrene-2-carboxylic acid
pyrene-2-carboxylic acid · 2-Pyrenecarboxylic acid · 2Pyrene-2-carboxylic acid · Pyrene-2-carboxylic acid, HMS2876I14, HMS1473M22
https://huagongshe.com/en/chemical/334608
Identifiers & Physical Properties
| CAS No. | 36428-96-3 |
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| Molecular formula | C17H10O2 |
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| Average molar mass | 246.26 g/mol |
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| Monoisotopic mass | 246.06807956 g/mol |
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| SMILES | O=C(O)c1cc2ccc3cccc4ccc(c1)c2c34 |
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| InChIKey | JOPBIBGSCKPRBR-UHFFFAOYSA-N |
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| PubChem CID | 334608 |
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| ChEMBL | CHEMBL1608230 |
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| DTXSID | DTXSID00319144 |
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Chemical & Physical Properties
| XLogP | 4.6 |
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| Topological polar surface area | 37.3 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 19 |
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| Formal charge | 0 |
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| Complexity | 351 |
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| Melting point | 326 °C |
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| Boiling point | 437.2±14.0 °C(Predicted) |
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| Density | 1.411±0.06 g/cm3(Predicted) |
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| pKa (acidity coefficient) | 4.20±0.30(Predicted) |
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| InChI | InChI=1S/C17H10O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,(H,18,19) |
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| InChIKey | JOPBIBGSCKPRBR-UHFFFAOYSA-N |
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| SMILES | C1=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1C(O)=O |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
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Safety & Regulations
| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
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