3-(Trifluormethyl)-o-toluidin

Trifluoromethyl toluidine

HCID 2735932CAS 54396-44-0

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Grundinformationen

Standard-SMILES: Cc1c(N)cccc1C(F)(F)F
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
Summenformel: C8H8F3N
Durchschnittliche Molmasse: 175,15 g/mol
Monoisotopische Masse: 175,06088392

Namen und Bezeichner

Bevorzugter Name: Trifluoromethyl toluidine
IUPAC: 2-methyl-3-(trifluoromethyl)aniline
Lokaler Name: 3-(Trifluormethyl)-o-toluidin
Englischer Name: 2-Methyl-3-trifluoromethylaniline
Summenformel: C8H8F3N
Molmasse: 175.15

Namen und Synonyme

2-Methyl-3-(trifluoromethyl)aniline54396-44-0Benzenamine, 2-methyl-3-(trifluoromethyl)-3-(Trifluoromethyl)-o-toluidine2-methyl-3-(trifluoromethyl)benzenamineDTXSID9057769EINECS 259-145-52-methyl-3-(trifluoromethyl)phenylamine569607266BTRIFLUOROMETHYL TOLUIDINEDTXCID0031558TWLDBACVSHADLI-UHFFFAOYSA-

Weitere Namen anzeigen

3-AMINO-2-METHYLBENZOTRIFLUORIDE2-METHYL-3-TRIFLUOROMETHYL-PHENYLAMINEMABTFLexinad2-Methyl-3-trifluoroFlunixin EP Impurity BFlunixin impurity B CRSFlunixin Related CoMpound B

FLUNIXIN MEGLUMINE IMPURITY B [EP IMPURITY]2-METHYL-3-AMINOBENZOTRIFLUORIDE3-(trifluoromethyl)-2-methylbenzenamine2-AMINO-6-(TRIFLUOROMETHYL)TOLUENEFLUNIXIN MEGLUMINE IMPURITY B (EP IMPURITY)RefChem:899599InChI=1/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H32-Methyl-3-trifluoromethylaniline

Datenbank-Bezeichner

CAS: 54396-44-0
PubChem CID: 2735932
DTXSID: DTXSID9057769
ChEMBL: CHEMBL3186056
UNII: 569607266B
EC Number: 259-145-5
Nikkaji: J154.031I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-42 °C(lit.)
Siedepunkt: 62 · 62-64°C 4mm
Dichte: 1.237 · 1.237±0.06 g/cm3(Predicted)
Flammpunkt: 210 °F · >210 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 3.23 · 3.23±0.10(Predicted)
Farbe: White
BRN: 2832865 · 2832865
InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1C
CAS Datenbank: 54396 · 54396-44-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (31.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (31.7%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29214990
risk_code: 36/37/38-26/27/28
hazard_code: Xi,T,T+
hazard_note: Toxic
safety_code: 26-36-24/25
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Methyl-3-trifluoromethylaniline is a reactant in the synthesis of methylguanidine derivatives as prospective PET radioligands for the open channel of the NMDA receptor, linked to Alzheimer’s, epilepsy and other neurodegenerative disorders.