3,5-Bis(trifluormethyl)benzylalkohol

3,5-Bis(trifluoromethyl)benzyl alcohol

HCID 122933CAS 32707-89-4

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Grundinformationen

Standard-SMILES: OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BJTWPJOGDWRYDD-UHFFFAOYSA-N
Summenformel: C9H6F6O
Durchschnittliche Molmasse: 244,13 g/mol
Monoisotopische Masse: 244,03228413

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(trifluoromethyl)benzyl alcohol
IUPAC: [3,5-bis(trifluoromethyl)phenyl]methanol
Lokaler Name: 3,5-Bis(trifluormethyl)benzylalkohol
Englischer Name: 3,5-Bis(trifluoromethyl)benzyl alcohol
Summenformel: C9H6F6O
Molmasse: 244.13

Namen und Synonyme

3,5-Bis(trifluoromethyl)benzyl alcohol32707-89-43,5-Bis(trifluoromethyl)benzenemethanolEINECS 251-168-9DTXSID10186389RefChem:486554DTXCID70108880251-168-9(3,5-bis(trifluoromethyl)phenyl)methanol[3,5-Bis(trifluoromethyl)phenyl]methanolBenzenemethanol, 3,5-bis(trifluoromethyl)-MFCD00009907

Weitere Namen anzeigen

MBT-BYLRARECHEM AL BD 0207TIMTEC-BB SBB0008373,5-DI(TRIFLUORO METHYL)BENZALCOHOL3,5-DI(TRIFLUORO METHYL)BENZYLALCOHOL[3,5-DI(TRIFLUOROMETHYL)PHENYL]METHANOL3,5-Bis(trifluoromethyl)benzylalcohol98%(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-METHANOL

BJTWPJOGDWRYDD-UHFFFAOYSA-3,5-bistrifluoromethylbenzyl alcohol3,5-di(Trifluoromethyl)benzyl alcoholCS-W012741EN300-19320863,5-ditrifluoromethylbenzyl alcohol3,5-bis(trifluoromethyl)benzylalcohol[3,5-bis(trifluoromethyl)phenyl]methan-1-ol

Datenbank-Bezeichner

CAS: 32707-89-4
PubChem CID: 122933
DTXSID: DTXSID10186389
EC Number: 251-168-9
Nikkaji: J236.278C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-56 °C(lit.)
Siedepunkt: 40 °C · 40°C 0,5mm
Dichte: 1.3954 · 1.3954 (estimate)
Flammpunkt: 208 °F · 208 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystaline
pka: 13.92 · 13.92±0.10(Predicted)
Farbe: White to Almost white
BRN: 2055358 · 2055358
InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2
InChIKey: BJTWPJOGDWRYDD-UHFFFAOYSA-N
SMILES: C1(CO)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank: 32707 · 32707-89-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Bis(trifluoromethyl)benzyl alcohol(32707-89-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29052900
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-37/39-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3,5-bis(trifluoromethyl)benzylalcohol is also a very useful intermediate in the preparation of 3,5-bis(trifluoromethyl)halo-benzyls, for example 3,5-bis(trifluoromethyl)benzylbromide or benzylchloride.