HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 5140913Generated: October 27, 2026
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
Valine Impurity 126 · 1-ETHYL-6 7 8-TRIFLUORO-4-OXOHYDROQUINO& · Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-c · 1-ethyl-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic acid ethyl ester · ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate · Ethyl 1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate · 1-Ethyl-6,7,8-trifluoro-4-oxohydroquinone-3-carboxylic acid ethyl ester · ETHYL-6,7,8-TRIFLUORO-N-ETHYL-2,5-THIHYDRO-4-OXO-3-QUINOLINE CARBOXYLATE
https://huagongshe.com/en/chemical/5140913
Identifiers & Physical Properties
| CAS No. | 100501-62-0 |
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| Molecular formula | C14H12F3NO3 |
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| Average molar mass | 299.24 g/mol |
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| Monoisotopic mass | 299.0769279 g/mol |
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| SMILES | CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O |
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| InChIKey | LWLLHOVWIFISMG-UHFFFAOYSA-N |
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| PubChem CID | 5140913 |
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| ChEMBL | CHEMBL5573317 |
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| EC No. | 405-880-3 |
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| DTXSID | DTXSID80408707 |
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Chemical & Physical Properties
| XLogP | 1.9 |
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| Topological polar surface area | 46.6 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 7 |
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| Rotatable bonds | 4 |
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| Heavy atoms | 21 |
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| Formal charge | 0 |
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| Complexity | 468 |
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| PFAS | PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds |
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| Melting point | 204-208 °C |
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| Boiling point | 392.3±42.0 °C(Predicted) |
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| Density | 1.363±0.06 g/cm3(Predicted) |
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| pKa (acidity coefficient) | 0.18±0.70(Predicted) |
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| Physical state | powder to crystal |
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| Color | White to Almost white |
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| InChI | 1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3 |
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| InChIKey | LWLLHOVWIFISMG-UHFFFAOYSA-N |
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| SMILES | CCOC(=O)C1=CN(CC)c2c(F)c(F)c(F)cc2C1=O |
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| CAS DataBase Reference | 100501-62-0(CAS DataBase Reference) |
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| EWG's Food Scores | 1-2 |
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| UNSPSC Code | 12352100 |
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| NACRES | NA.22 |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H317-H412 |
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| GHS precautionary statements | P273-P280 |
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| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
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| Hazard symbols | Xi |
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| Risk statements (R) | 43-52/53 |
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| Safety statements (S) | 24-37-61 |
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| Water hazard class (WGK) | 2 |
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| Customs code | 2933.99.8290 |
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| Storage class | 11 - Combustible Solids |
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| Hazard class | Aquatic Chronic 3Skin Sens. 1 |
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| REACH registrations | Active |
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Safety & Regulations
| GHS classification | WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
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| Regulatory information | Status: Active Update: 26-05-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/6641 |
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| Hazard Classes and Categories | Skin Sens. 1B (100%)Skin Sens. 1 (100%)Skin sensitisation - category 1 |
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| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
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| Water hazard class (WGK) | 2 |
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| Customs code | 2933.99.8290 |
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| Risk statements (R) | 43-52/53 |
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| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| Hazard symbols | Xi |
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| Safety statements (S) | 24-37-61 |
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| Storage class | 11 - Combustible Solids |
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| GHS hazard statements | H317-H412 |
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| REACH registrations | Active |
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| Hazard class | Aquatic Chronic 3Skin Sens. 1 |
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| GHS precautionary statements | P273-P280 |
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