1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL CAS#: 756520-66-8; ChemWhat Code: 1163126

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)ethanol
Molecular StructureStructure of 1-(2,6-Dichloro-3-fluorophenyl)ethanol CAS 756520-66-8
CAS Registry Number 756520-66-8
EINECS NumberNo data available
MDL NumberMFCD08443334
Beilstein Registry NumberNo data available
Synonyms1-(2,6-dichloro-3-fluorophenyl)ethanol(S)-1-[2,6,-dichloro-3-fluorophenyl]-ethanol1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol1-(2,6-dichloro-3-fluorobenzene)ethanol1-(3-fluoro-2,6-dichlorophenyl)ethanol1-(2,6-dichloro-3-fluoro-phenyl)-ethanol1-(2,6-dichloro-3-fluorophenyl)-ethanol
Molecular FormulaC8H7Cl2FO
Molecular Weight209.045
InChIInChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3
InChI KeyJAOYKRSASYNDGH-UHFFFAOYSA-N
Canonical SMILESCC(c1c(ccc(c1Cl)F)Cl)O
Patent Information
Patent IDTitlePublication Date
CN105237346Preferential crystallization preparation method of chiral alpha-phenylethyl alcohol2016
US8512973Methods of using engineered ketoreductase polypeptides for the stereoselective reduction of acetophenones2013
EP2764866Inhibitors of nedd8-activating enzyme2014

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1300
Chemical shifts13Cchloroform-d1101
Chemical shifts1Hdimethylsulfoxide-d6400
Description (Mass Spectrometry)
LCMS (Liquid chromatography mass spectrometry)
CI (Chemical ionization)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-Aminopyridine CAS 462-08-8
ConditionsYield
With bromine; triphenylphosphine In dichloromethane at 0℃; for 0.5h;95%
With hydrogen bromide In ethanol for 3h; Reflux;80%
With dibromotriphenylphosphorane In dichloromethane at 20℃; for 16h; Inert atmosphere;78%
With phosphorus tribromide In dichloromethane at 20℃; for 2h;35%
With phosphorus tribromide In dichloromethane; water at 20℃; for 2h; Cooling with ice;2.1g

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight209.047
logP3.142
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.23
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL CAS#: 756520-66-8 used as the intermediate of Crizotinib.

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