Basic information
- CAS
100501-62-0- Standard SMILES
CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O- InChIKey
LWLLHOVWIFISMG-UHFFFAOYSA-N- Molecular formula
- C14H12F3NO3
- Average molar mass
- 299.24 g/mol
- Monoisotopic mass
- 299.0769279
Names & identifiers
- Preferred name
- Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
- IUPAC
- ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
- English name
- Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
- Molecular formula
- C14H12F3NO3
- Molecular weight
- 299.25
Names & synonyms
100501-62-0Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylateEC 405-880-3RefChem:593323405-880-3626-421-5Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate1-ETHYL-6,7,8-TRIFLUORO-1,4-DIHYDRO-4-OXO-3-QUINOLINECARBOXYLIC ACID ETHYL ESTERMFCD00276022ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylateEthyl-6,7,8-trifluoro-N-ethyl-2,5-thihydro-4-oxo-3-quinoline carboxylate1-Ethyl-6,7,8-trifluoro-1,4-dihydro -4-oxohydroquinoline-3-carboxylic acid ethyl ester
Show more names
Valine Impurity 1261-ETHYL-6 7 8-TRIFLUORO-4-OXOHYDROQUINO&Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-c1-ethyl-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic acid ethyl ester1-Ethyl-6,7,8-trifluoro-4-oxohydroquinone-3-carboxylic acid ethyl esterEthyl1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate>1-Ethyl-6,7,8-Trifluoro-4-Oxohydroquinoline-3-carboxylic Acid Ethyl Ester
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 468
Experimental & physicochemical properties
PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
Physicochemical properties
- Melting point
- 204 · 204-208 °C
- Boiling point
- 392.3 · 392.3±42.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- pka
- 0.18 · 0.18±0.70(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- 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
- InChIKey
- LWLLHOVWIFISMG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1=CN(CC)c2c(F)c(F)c(F)cc2C1=O
- CAS DataBase Reference
- 100501 · 100501-62-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H317: 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)
Warning
H317 (100%): 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)
Hazard information
Regulatory InformationStatus: Active Update: 26-05-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/6641
Hazard Classes and Categories
Skin Sens. 1B (100%)
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- hs_code
- 2933.99.8290
- risk_code
- 43-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24-37-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3Skin Sens. 1
- Precautionary statements
Chemistry & industry
Suppliers63 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
天津希恩思生化科技有限公司
Related reactions
5 records
Compound notes
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