Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

HCID 22013558

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Basic information

CAS: 128073-16-5
Standard SMILES: CCOC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: COMQYNZHBCNPNW-UHFFFAOYSA-N
Molecular formula: C9H7ClF3NO2
Average molar mass: 253.6 g/mol
Monoisotopic mass: 253.0117408

Names & identifiers

Preferred name: Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
IUPAC: ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
English name: Ethyl 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylate
Molecular formula: C9H7ClF3NO2
Molecular weight: 253.61

Names & synonyms

128073-16-5ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylateDTXSID20621493RefChem:343374DTXCID50572247833-610-8ethyl 3-chloro-5-(trifluoromethyl)picolinateEthyl 3-chloro-5-(trifluoromethyl)-2-pyridinecarboxylate2-Pyridinecarboxylic acid, 3-chloro-5-(trifluoromethyl)-, ethyl esterMFCD066564143-Chloro-5-trifluoromethylpyridine-2-carboxylic acid ethyl esterSY022679

Show more names

3- chloro -5- three fluoromethyl pyridine -2- formateEthyl 5-(trifluoroMethyl)-3-chloropyridine-2-carboxylateEthyl3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate,96%2-Pyridinecarboxylic acid, 3-Chloro-5-(Trifluoromethyl)-, et...

E1202EN300-736223-Chloro-5-(trifluoromethyl)picolinic Acid Ethyl Ester3-Chloro-5-(trifluoromethyl)2-pyridinecarboxylic acid ethyl esterSCHEMBL709544SCHEMBL304531403-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylic acid ethyl esterGEO-03228

Database identifiers

CAS: 128073-16-5
PubChem CID: 22013558
DTXSID: DTXSID20621493
EC Number: 833-610-8

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 260

Physicochemical properties

Boiling point: 64 · 64-66℃/0.008mm
Density: 1.389 · 1.389±0.06 g/cm3(Predicted)
refractive index: 1.459 to · 1.4590 to 1.4630
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: -3.19 · -3.19±0.10(Predicted)
color: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(10)3-5(4-14-7)9(11,12)13/h3-4H,2H2,1H3
InChIKey: COMQYNZHBCNPNW-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=NC=C(C(F)(F)F)C=C1Cl
CAS DataBase Reference: 128073 · 128073-16-5
EPA Substance Registry System: 2 · 2-Pyridinecarboxylic acid, 3-chloro-5-(trifluoromethyl)-, ethyl ester (128073-16-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesEthyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate can be used as an important intermediate in the synthesis of bioactive compounds such as herbicides and pharmaceuticals.