4-(Trifluormethyl)benzylalkohol

4-(Trifluoromethyl)benzenemethanol

HCID 67684CAS 349-95-1

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Grundinformationen

Standard-SMILES: OCc1ccc(C(F)(F)F)cc1
InChIKey: MOOUWXDQAUXZRG-UHFFFAOYSA-N
Summenformel: C8H7F3O
Durchschnittliche Molmasse: 176,14 g/mol
Monoisotopische Masse: 176,04489933

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethyl)benzenemethanol
IUPAC: [4-(trifluoromethyl)phenyl]methanol
Lokaler Name: 4-(Trifluormethyl)benzylalkohol
Englischer Name: 4-(Trifluoromethyl)benzyl alcohol
Summenformel: C8H7F3O
Molmasse: 176.14

Namen und Synonyme

4-(Trifluoromethyl)benzyl alcohol349-95-14-(trifluoromethyl)benzenemethanolDTXSID40188457Para-(trifluoromethyl)benzyl alcoholRefChem:517138DTXCID70110948206-494-6[4-(Trifluoromethyl)phenyl]methanol(4-(trifluoromethyl)phenyl)methanolp-Trifluoromethylbenzyl alcoholMFCD00004661

Weitere Namen anzeigen

TFMP2OPTF-BYLRARECHEM AL BD 01114-(Trifluoromethyl)Benzylp-Trifluoromethylbenzyl alchol4-(Trifluoromethyl) benzylalcholP-(TRIFLUOROMETHYL)BENZYL ALCOHOL

4-(Trifluoromethyl)benzylic alcoholBenzenemethanol, 4-(trifluoromethyl)-4-hydroxymethylbenzotrifluoride(4-Trifluoromethyl-phenyl)-methanol4-trifluoromethylbenzyl alcohol4-trifluoromethyl benzene methanol[4-(trifluoromethyl)phenyl]methan-1-olCCRIS 5117

Datenbank-Bezeichner

CAS: 349-95-1
PubChem CID: 67684
DTXSID: DTXSID40188457
ChEBI: CHEBI:156310
EC Number: 206-494-6
Nikkaji: J150.012K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 22 · 22-25 °C
Siedepunkt: 78 · 78-80 °C/4 mmHg (lit.)
Dichte: 1.286 g/mL · 1.286 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.459(lit.)
Flammpunkt: 213 °F · 213 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid After Melting
pka: 13.91 · 13.91±0.10(Predicted)
Wichte: 1.286 · 1.286
Farbe: Clear colorless to light brown
Wasserlöslichkeit: Soluble in water.
BRN: 1450174 · 1450174
InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChIKey: MOOUWXDQAUXZRG-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(C(F)(F)F)C=C1
CAS Datenbank: 349 · 349-95-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(Trifluoromethyl)benzyl alcohol(349-95-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.8%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 29062900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: CORROSIVE
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Trifluoromethyl)benzyl alcohol, is used as a pharmaceutical intermediate, it is also used to predict the NMR spectrum. 4-(Trifluoromethyl)benzyl alcohol is employed as a reagent in, for example, kinetic studies of phosphonoformate prodrugs and aquachromium(IV).