(alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanol

HCID 2779031

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Grundinformationen

CAS: 127852-28-2
Standard-SMILES: C[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MMSCIQKQJVBPIR-RXMQYKEDSA-N
Summenformel: C10H8F6O
Durchschnittliche Molmasse: 258,16 g/mol
Monoisotopische Masse: 258,04793385

Namen und Bezeichner

Bevorzugter Name: (alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanol
IUPAC: (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
Englischer Name: (R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
Summenformel: C10H8F6O
Molmasse: 258.16

Namen und Synonyme

(alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanolRefChem:405717127852-28-2(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol(r)-1-(3,5-bis(trifluoromethyl)phenyl)ethanol(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanolMFCD03093010(r)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethanolC10H8F6OAprepitant Impurity 37(r)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-ol

Weitere Namen anzeigen

C1oHgF6OR-MBT-PEL(R)-1-[3,5-Bis(trifLAprepitant Impurity 49Phenol,5-iodo-4-methyl-Fosaprepitant Impurity 25Rolapitant Intermediate 3Thiazole,2-bromo-9-methyl-(R)-1-[3,5- Bis(trifluoromethyl)phenyl]et

(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-olBenzenemethanol, alpha-methyl-3,5-bis(trifluoromethyl)-, (alphaR)-DTXSID8038124326EP435WQ9CS-D0702AKOS005063416(r)-[3,5-bis(trifluoromethyl)phenyl] ethanol(R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHANOL

Datenbank-Bezeichner

CAS: 127852-28-2
PubChem CID: 2779031
DTXSID: DTXSID80381243
UNII: 26EP435WQ9
EC Number: 603-245-7
Nikkaji: J1.427.078G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-58℃
Siedepunkt: 175.8 · 175.8±35.0 °C(Predicted)
Dichte: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
pka: 13.99 · 13.99±0.20(Predicted)
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/s3
InChIKey: MMSCIQKQJVBPIR-RXMQYKEDSA-N
SMILES: C(C1C=C([C@H](O)C)C=C(C(F)(F)F)C=1)(F)(F)F |&1:4,r|
CAS Datenbank: 127852 · 127852-28-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.；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.