CAS 370-35-4 Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate (HCID 96560)

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Basic information

CAS: 370-35-4
Standard SMILES: CCOC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)OCC
InChIKey: RFRRNORICIZXCP-UHFFFAOYSA-N
Molecular formula: C15H16F3NO4
Average molar mass: 331.29 g/mol
Monoisotopic mass: 331.10314265

Names & identifiers

Preferred name: Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate
IUPAC: diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate
English name: diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonate
Molecular formula: C15H16F3NO4
Molecular weight: 331.29

Names & synonyms

370-35-4Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonateEINECS 206-726-6DTXSID00190490NSC 79889Diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonateRefChem:586981DTXCID10112981206-726-6diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate1,3-Diethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]propanedioatediethyl 2-{[3-(trifluoromethyl)anilino]methylene)malonate

Show more names

2-[[3-(trifluoromethyl)anilino]methylene]malonic acid diethyl ester[3-(Trifluoromethyl)phenylaminomethylene]malonic acid diethyl esterdiethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylidene]propanedioatePropanedioic acid, 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]-, 1,3-diethyl ester

diethyl 2-{[3-(trifluoromethyl)anilino]methylene}malonateNSC79889SCHEMBL4742564NSC-79889AKOS024332376NS00030145Diethyl {[3-(trifluoromethyl)anilino]methylidene}propanedioateDiethyl 2-(((3-(trifluoromethyl)phenyl)amino)methylene)malonate

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 23
Formal charge: 0
Complexity: 428

Physicochemical properties

Melting point: 45 · 45-46 °C
Boiling point: 340.4 · 340.4±42.0 °C(Predicted)
Density: 1.282 · 1.282±0.06 g/cm3(Predicted)
pka: -1.73 · -1.73±0.70(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501