3-(Trifluoromethyl)phenylthiourea

HCID 735844CAS 1736-70-5

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Grundinformationen

Standard-SMILES: NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
Summenformel: C8H7F3N2S
Durchschnittliche Molmasse: 220,22 g/mol
Monoisotopische Masse: 220,02820388

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)phenylthiourea
IUPAC: [3-(trifluoromethyl)phenyl]thiourea
Englischer Name: 3-(Trifluoromethyl)phenylthiourea
Summenformel: C8H7F3N2S
Molmasse: 220.22

Namen und Synonyme

3-(Trifluoromethyl)phenylthioureaDTXSID20352856RefChem:496414DTXCID80303920625-776-31736-70-51-(3-(Trifluoromethyl)phenyl)thiourea[3-(Trifluoromethyl)phenyl]thiourea1-[3-(Trifluoromethyl)phenyl]-2-thioureaN-[3-(trifluoromethyl)phenyl]thioureaThiourea, N-[3-(trifluoromethyl)phenyl]-MFCD00041171

Weitere Namen anzeigen

DK586DKSI192à,à,à-trifluoro-m-tolylthiourea3-METHYL-5-(CHLOROMETHYL)PYRIDINE HCL1-[3-(Trifluoromethyl)phenyl]thioureaalpha,alpha,alpha-Trifluoro-m-tolylthiourea

amino{[3-(trifluoromethyl)phenyl]amino}methane-1-thioneThiourea, [3-(trifluoromethyl)phenyl]-NSC5278023-trifluoromethylphenylthioureaSCHEMBL230618SCHEMBL3826992SCHEMBL38269933-Trifluoromethylphenyl thiourea

Datenbank-Bezeichner

CAS: 1736-70-5
PubChem CID: 735844
DTXSID: DTXSID20352856
EC Number: 625-776-3
Nikkaji: J265.467I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 70,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-108 °C(lit.)
Siedepunkt: 264.6 · 264.6±50.0 °C(Predicted)
Dichte: 1.457 · 1.457±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.46 · 12.46±0.70(Predicted)
BRN: 2695477 · 2695477
InChI: 1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
SMILES: NC(=S)Nc1cccc(c1)C(F)(F)F
CAS Datenbank: 1736 · 1736-70-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2930909899
risk_code: 20/22-36-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Sens. 1