Basic information
- Standard SMILES
CCOC(=O)c1cn[nH]c1C(F)(F)F- InChIKey
VYXIHSAEOXPAEY-UHFFFAOYSA-N- Molecular formula
- C7H7F3N2O2
- Average molar mass
- 208.14 g/mol
- Monoisotopic mass
- 208.04596196
Names & identifiers
- Preferred name
- Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate
- IUPAC
- ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
- English name
- Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
- Molecular formula
- C7H7F3N2O2
- Molecular weight
- 208.14
Names & synonyms
155377-19-8Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylateDTXSID10344346RefChem:594775DTXCID70295421628-404-8Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylateethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylateMFCD000520831H-Pyrazole-4-carboxylic acid, 3-(trifluoromethyl)-, ethyl esterethyl 3-trifluoromethylpyrazole-4-carboxylateethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylate
Show more names
BUTTPARK 29\06-81Ethyl 3-(trifluoromethyl)pyrazole-4-cETHYL 3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-Ethyl3-(trifluoromethyl)pyrazole-4-carboxylate97%Ethyl3-(Trifluoromethyl)pyrazole-4-carboxylate>Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate 97%Ethyl 3-(trifluoromethyl)-2H-pyrazole-4-carboxylateEthyl3-trifluoromethyl-1H-pyrazole-4-carboxylate,97%
SCHEMBL692293-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl esterTD8156FS-11673-(Trifluoromethyl)pyrazole-4-carboxylic acid ethyl ester3-Trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl esterSMR000457911E1024
Database identifiers
- CAS
155377-19-8- PubChem CID
- 596095
- DTXSID
DTXSID10344346- ChEMBL
CHEMBL1607482- EC Number
- 628-404-8
- Nikkaji
- J2.142.336J、J3.689.836D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
Solubility13.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 145 °C · 145 °C
- Boiling point
- 301.3 · 301.3±42.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 8.26 · 8.26±0.50(Predicted)
- color
- White to Light yellow
- InChI
- 1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
- InChIKey
- VYXIHSAEOXPAEY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c[nH]nc1C(F)(F)F
- CAS DataBase Reference
- 155377 · 155377-19-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 3-(Trifluoromethyl)pyrazole-4-carboxylate (cas# 155377-19-8) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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