5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester

HCID 67656CAS 344-72-9

Substructure search Find similar structures

Basic information

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 properties

XLogP: 2.1
Topological polar surface area: 93.5 Å²
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 Å² [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: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2934100090 · 2934100090
Toxicity: 75 mg/kg · LDLo ivn-mus: 75 mg/kg CBCCT* 6,142,54

Safety & regulation

GHS classification

GHS Classification · 4 items

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.