5-Amino-2-methoxybenzotrifluoride

HCID 600705CAS 393-15-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1ccc(N)cc1C(F)(F)F
InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N
Summenformel: C8H8F3NO
Durchschnittliche Molmasse: 191,15 g/mol
Monoisotopische Masse: 191,05579854

Namen und Bezeichner

Bevorzugter Name: 5-Amino-2-methoxybenzotrifluoride
IUPAC: 4-methoxy-3-(trifluoromethyl)aniline
Englischer Name: 4-Methoxy-3-(trifluoromethyl)aniline
Summenformel: C8H8F3NO
Molmasse: 191.15

Namen und Synonyme

5-amino-2-methoxybenzotrifluorideRefChem:532198670-719-84-methoxy-3-(trifluoromethyl)aniline393-15-73-Trifluoromethyl-p-anisidine5-Amino-2-methoxybenzotrifluoroide3-amino-6-methoxybenzotrifluorideMFCD000434604-methoxy-3-trifluoromethylphenylamine4-methoxy-3-(trifluoromethyl)phenylamineEN300-12397

Weitere Namen anzeigen

TIMTEC-BB SBB0025963-Amino-6-methoxybenzotriflo3-Amino-6-methoxybenzotrifloride3-Amino-6-methoxybenzotriflyoride

Benzenamine, 4-methoxy-3-(trifluoromethyl)-4-Methoxy-3-trifluoromethyl-phenylamineSCHEMBL1305944-Amino-2-trifluoromethylanisoleDTXSID60344957WBDGOYBNLKUBQP-UHFFFAOYSA-N3-trifluoromethyl-4-methoxyanilineBDBM626001

Datenbank-Bezeichner

CAS: 393-15-7
PubChem CID: 600705
DTXSID: DTXSID60344957
EC Number: 670-719-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 28 °C · 28 °C
Siedepunkt: 112 °C · 112 °C
Dichte: 1.28 · 1.280±0.06 g/cm3(Predicted)
Flammpunkt: 112 °C/18mm · 112°C/18mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: solid
pka: 3.98 · 3.98±0.10(Predicted)
BRN: 2723972 · 2723972
InChI: InChI=1S/C8H8F3NO/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC)C(C(F)(F)F)=C1
CAS Datenbank: 393 · 393-15-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN2811
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-52-22
hazard_code: Xi,T,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3

Chemie und Industrie

Anwendungen

Verwenden4-Methoxy-3-(trifluoromethyl)aniline is a fluorinated aniline derivative used as a pharmaceutical intermediate for the synthesis of antibacterial and antiparasitic quinoxaline-2,3-diamine derivatives.