5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester
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Basic information
- CAS
344-72-9- Standard SMILES
CCOC(=O)c1sc(N)nc1C(F)(F)F- InChIKey
XJRPTMORGOIMMI-UHFFFAOYSA-N- Molecular formula
- C7H7F3N2O2S
- Average molar mass
- 240.21 g/mol
- Monoisotopic mass
- 240.01803312
Names & identifiers
- Preferred name
- 5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester
- IUPAC
- ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
- English name
- 2-Amino-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester
- Molecular formula
- C7H7F3N2O2S
- Molecular weight
- 240.2
Names & synonyms
344-72-9ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester9WH6LMH3RANSC 4465BRN 4810691AI3-18593NSC-4465DTXSID0051491RefChem:103453DTXCID4030590CHEMBL-1890274
Show more names
AKOS B029496BUTTPARK 11\03-53TIMTEC-BB SBB005528Ethyl 2-amino-4-(trifluoromethyl)Ethyl-2-amino-4-trifluoromethylthiazolecarboxylate2-AMINO-4-(TRIFLUOROMETHYL)-5-(CARBETHOXY)THIAZOLEETHYL 2-AMINO-4-(TRIFLUOROMETHYL)-5-THIAZOLECARBOXYETHYL 2-AMINO-4-(TRIFLUOROMETHYL)THIAXOLE-5-CARBOXYLATE
ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate2-AMINO-4-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTERMFCD00153147C7H7F3N2O2Sethyl 2-amino-4-(trifluoromethyl)-5-thiazolecarboxylate2-Amino-4-(trifluoromethyl)-5-thiazolecarboxylic acid ethyl esterNSC4465WLN: T5N CSJ BZ DMVO2 EXFFF
Database identifiers
- CAS
344-72-9- PubChem CID
- 67656
- DTXSID
DTXSID0051491- ChEMBL
CHEMBL1890274- UNII
- 9WH6LMH3RA
- EC Number
- 670-625-7
- Nikkaji
- J48.794E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
Collision Cross Section140.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0051491]
Physicochemical properties
- Melting point
- 170 °C · 170 °C
- Boiling point
- 81.4 °C · 81.4°C (rough estimate)
- Density
- 1.479 · 1.479
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 0.08 · 0.08±0.10(Predicted)
- Appearance
- White to light yellow Solid
- CAS DataBase Reference
- 344 · 344-72-9(CAS DataBase Reference)
- FDA UNII
- 9 WH6LMH3RA · 9WH6LMH3RA
- EPA Substance Registry System
- 5 · 5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester (344-72-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2934100090
- Toxicity
- LDLo ivn-mus: 75 mg/kg CBCCT* 6,142,54
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
36 records
Compound notes
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