4-(Trifluoromethyl)phenol - CAS 402-45-9

Name: 4-(Trifluoromethyl)phenol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024389
Product Name:	4-(Trifluoromethyl)phenol
CAS:	402-45-9
Synonyms:	p-Cresol, α,α,α-trifluoro-; 4-Hydroxybenzotrifluoride; NSC 88303; p-Hydroxybenzotrifluoride; p-Trifluoromethylphenol; α,α,α-Trifluoro-4-cresol; α,α,α-Trifluoro-p-cresol
Application:	p-Trifluoromethylphenyl is used in the synthesis of P2Y1 antagonists and antithrombotic agents. Also, used in the synthesis of potent myeloid cell leukemia inhibitors.

Technical Data

IUPAC Name:	4-(trifluoromethyl)phenol
Description:	4-Hydroxybenzotrifluoride can be used to synthesize P2Y1 antagonists and antithrombotic agents.
Molecular Weight:	162.11
Molecular Formula:	C7H5F3O
Canonical SMILES:	C1=CC(=CC=C1C(F)(F)F)O
InChI:	InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChI Key:	BAYGVMXZJBFEMB-UHFFFAOYSA-N
Boiling Point:	71.5-72 °C at 8 Torr
Melting Point:	46 °C
Purity:	>95%
Density:	1.336±0.06 g/cm3
MDL:	MFCD00002363
LogP:	2.41100

GHS Hazard Statement:	H228 (95.65%): Flammable solid [Danger Flammable solids]; H301 (95.65%): Toxic if swallowed [Danger Acute toxicity, oral]; H315 (97.83%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (97.83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
29446948	20180308	A Structure-Activity Relationship Study of Bitopic N6-Substituted Adenosine Derivatives as Biased Adenosine A1 Receptor Agonists	Journal of medicinal chemistry
22738293	20120726	Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis	Journal of medicinal chemistry
22220037	20111101	1,1',1''-{[4-(3,4-Ethyl-ene-dioxy-thio-phen-2-yl)phen-yl]methane-tri-yl}tris-(1H-pyra-zole)	Acta crystallographica. Section E, Structure reports online
22220057	20111101	4-[Tris(1H-pyrazol-1-yl)meth-yl]phenol	Acta crystallographica. Section E, Structure reports online
21687501	20110101	Pharmacogenetics of antidepressants	Frontiers in pharmacology

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.02924926
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.02924926
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8