1-[3-(Trifluoromethyl)phenyl]ethanol - CAS 454-91-1

Catalog:	BB025892
Product Name:	1-[3-(Trifluoromethyl)phenyl]ethanol
CAS:	454-91-1
Synonyms:	1-[3-(trifluoromethyl)phenyl]ethanol; 1-[3-(trifluoromethyl)phenyl]ethanol

Technical Data

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Computed Properties

IUPAC Name:	1-[3-(trifluoromethyl)phenyl]ethanol
Description:	1-[3-(Trifluoromethyl)phenyl]ethanol (CAS# 454-91-1) is a useful research chemical.
Molecular Weight:	190.16
Molecular Formula:	C9H9F3O
Canonical SMILES:	CC(C1=CC(=CC=C1)C(F)(F)F)O
InChI:	InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3
InChI Key:	YNVXCOKNHXMBQC-UHFFFAOYSA-N
Boiling Point:	206.9 °C at 760 mmHg
Density:	1.234 g/cm³
MDL:	MFCD00021868
LogP:	2.75870

Publication Number	Title	Priority Date
CN-112176019-A	Method for preparing (R) -1- (3-trifluoromethylphenyl) ethanol by biological catalysis	20200918
CN-110724032-A	Method for preparing alcohol compound by hydrogenation reduction of ketone and aldehyde	20191106
WO-2020254451-A1	Anticancer combination therapy	20190619
WO-2020243423-A1	Tead inhibitors and uses thereof	20190531
EP-3240543-A1	Btk inhibitors	20141231

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GHS Hazard Statement:	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]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.06054939
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.06054939
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3