2-Amino-4-(trifluoromethyl)phenol

HCID 120246CAS 454-81-9

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Grundinformationen

Standard-SMILES: Nc1cc(C(F)(F)F)ccc1O
InChIKey: BHTKIYIEMXRHGL-UHFFFAOYSA-N
Summenformel: C7H6F3NO
Durchschnittliche Molmasse: 177,12 g/mol
Monoisotopische Masse: 177,04014847

Namen und Bezeichner

Bevorzugter Name: 2-Amino-4-(trifluoromethyl)phenol
IUPAC: 2-amino-4-(trifluoromethyl)phenol
Englischer Name: 2-amino-alpha,alpha,alpha-trifluoro-p-creso
Summenformel: C7H6F3NO
Molmasse: 177.12

Namen und Synonyme

2-amino-4-(trifluoromethyl)phenolRefChem:464231818-458-2454-81-9MFCD017317502-Amino-4-trifluoromethylphenol2-HYDROXY-5-(TRIFLUOROMETHYL)ANILINEp-Cresol, 2-amino-alpha,alpha,alpha-trifluoro-3-amino-4-hydroxybenzotrifluoridePhenol, 2-amino-4-(trifluoromethyl)-, hydrochlorideBRN 2094573Phenol, 2-amino-4-(trifluoromethyl)-

Weitere Namen anzeigen

T53941555-Amino-2-trifluoromethyl-phenol4-(Trifluoromethyl)-2-aminophenol2-azanyl-4-(trifluoromethyl)phenol3-Amino-4-hydroxybenzotrifluoride 95%2-Amino-4-(trifluoromethyl)phenol, HCl

4-13-00-01716 (Beilstein Handbook Reference)SCHEMBL10238414-trifluoromethyl-2-aminophenol2-amino-4-trifluoromethyl-phenol4-trifluo-romethyl-2-aminophenolDTXSID001964973-Amino-4-hydroxybenzotrifluoride;ALBB-025819

Datenbank-Bezeichner

CAS: 454-81-9
PubChem CID: 120246
DTXSID: DTXSID00196497
EC Number: 818-458-2
Nikkaji: J1.418.964E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-122 °C(Solv: benzene (71-43-2))
Siedepunkt: 234.5 · 234.5±40.0 °C(Predicted)
Dichte: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Solid
pka: 8.36 · 8.36±0.18(Predicted)
InChI: InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
InChIKey: BHTKIYIEMXRHGL-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(F)(F)F)C=C1N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.