Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

Product Name	1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL
IUPAC Name	1-(2,6-dichloro-3-fluorophenyl)ethanol
Molecular Structure
CAS Registry Number	756520-66-8
EINECS Number	No data available
MDL Number	MFCD08443334
Beilstein Registry Number	No data available
Synonyms	1-(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 Formula	C8H7Cl2FO
Molecular Weight	209.045
InChI	InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3
InChI Key	JAOYKRSASYNDGH-UHFFFAOYSA-N
Canonical SMILES	CC(c1c(ccc(c1Cl)F)Cl)O

Patent Information
Patent ID	Title	Publication Date
CN105237346	Preferential crystallization preparation method of chiral alpha-phenylethyl alcohol	2016
US8512973	Methods of using engineered ketoreductase polypeptides for the stereoselective reduction of acetophenones	2013
EP2764866	Inhibitors of nedd8-activating enzyme	2014

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Physical Data

Appearance	White powder
Solubility	No data available
Flash Point	No data available
Refractive index	No data available
Sensitivity	No data available

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz
Chemical shifts	1H	chloroform-d1	300
Chemical shifts	13C	chloroform-d1	101
Chemical shifts	1H	dimethylsulfoxide-d6	400

Description (Mass Spectrometry)

LCMS (Liquid chromatography mass spectrometry)

CI (Chemical ionization)

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Route of Synthesis (ROS)

Conditions	Yield
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

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Safety and Hazards

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H315 (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 Codes	P261, 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.)

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Other Data

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	2 years
Market Price	USD

Druglikeness
Lipinski rules component
Molecular Weight	209.047
logP	3.142
HBA	1
HBD	1
Matching Lipinski Rules	4
Veber rules component
Polar Surface Area (PSA)	20.23
Rotatable Bond (RotB)	1
Matching Veber Rules	2

Use Pattern

1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL CAS#: 756520-66-8 used as the intermediate of Crizotinib.

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