α,α,α-Trifluor-o-kresol

2-Trifluoromethylphenol

HCID 67958CAS 444-30-4

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Grundinformationen

Standard-SMILES: Oc1ccccc1C(F)(F)F
InChIKey: ZOQOPXVJANRGJZ-UHFFFAOYSA-N
Summenformel: C7H5F3O
Durchschnittliche Molmasse: 162,11 g/mol
Monoisotopische Masse: 162,02924944

Überblick

a vasoconstrictor agent, which inhibits neurogenic oedema by 55.8+-6.5%

Namen und Bezeichner

Bevorzugter Name: 2-Trifluoromethylphenol
IUPAC: 2-(trifluoromethyl)phenol
Lokaler Name: α,α,α-Trifluor-o-kresol
Englischer Name: alpha,alpha,alpha-Trifluoro-o-cresol
Summenformel: C7H5F3O
Molmasse: 162.11

Namen und Synonyme

2-TrifluoromethylphenolTRIMPOHRefChem:5550512-(Trifluoromethyl)phenol444-30-42-Hydroxybenzotrifluorideo-Trifluoromethylphenolalpha,alpha,alpha-Trifluoro-o-cresolo-HydroxybenzotrifluoridePhenol, 2-(trifluoromethyl)-A,A,A-Trifluoro-o-cresolMFCD00002222

Weitere Namen anzeigen

alpha,alpha,alpha-Tr0-Trifluoromethylphenolα,α,α-Trifluoro-o-cresolà,à,à-trifluoro-o-cresol?,?,?-trifluoro-o-cresolα,α,α-trifluoro-o-cresol

o-(Trifluoromethoxy)phenolo-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-44-30-4o-(Trifluoromethyl)phenoltrifluoromethylphenolEINECS 207-148-72-trifluoromethyphenol2-trifluromethylphenol

Datenbank-Bezeichner

CAS: 444-30-4
PubChem CID: 67958
DTXSID: DTXSID0074849
ChEMBL: CHEMBL223906
EC Number: 207-148-7
Nikkaji: J27.289B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.73

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-46 °C (lit.)
Siedepunkt: 147 · 147-148 °C (lit.)
Dichte: 1.3 · 1.3
Flammpunkt: 150 °F · 150 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Crystalline Low Melting Solid
pka: 8.95 · 8.95(at 25℃)
Farbe: White
BRN: 1867917 · 1867917
Stabilität: Stable. Flammable. Incompatible with oxidizing agents, acid chlorides, acid anhydrides.
InChI: 1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKey: ZOQOPXVJANRGJZ-UHFFFAOYSA-N
SMILES: Oc1ccccc1C(F)(F)F
CAS Datenbank: 444 · 444-30-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · Phenol, 2-(trifluoromethyl)-(444-30-4)
EPA chemische Informationen: 2 · 2-(Trifluoromethyl)phenol (444-30-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.

Danger

H228 (47.1%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 85 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Sol. 1 (47.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29081990
risk_code: 20/21/22-36/37/38-41
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-24/25
hazard_class: 8
packing_group: Ⅱ
Speicherklasse: 4.1B - Flammable solid hazardous materials
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Sol. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Hydroxybenzotrifluoride was used to investigate the self-aggregation of polyanion-containing cinnamoyl group with diazoresin (DR) to form stable covalent ultrathin film by UV irradiation.