4-(Trifluoromethoxy)phenol - CAS 828-27-3

Name: 4-(Trifluoromethoxy)phenol
Brand: BOC Sciences
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Technical Data

IUPAC Name:	4-(trifluoromethoxy)phenol
Description:	4-(Trifluoromethoxy)phenol (CAS# 828-27-3) is used as a reactant in the preparation of 1-aryloxyethyl piperazine derivatives as Kv1.5 potassium channel inhibitors.
Molecular Weight:	178.11
Molecular Formula:	C7H5F3O2
Canonical SMILES:	C1=CC(=CC=C1O)OC(F)(F)F
InChI:	InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChI Key:	WDRJNKMAZMEYOF-UHFFFAOYSA-N
Boiling Point:	80 °C (15 mmHg)
Melting Point:	17-18 °C
Purity:	95 %
Density:	1.375 g/cm³
Appearance:	Clear brown liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store pro
MDL:	MFCD00040988
LogP:	2.29080

GHS Hazard Statement:	H301 (14.29%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22348025	20120101	Microbial detoxification of bifenthrin by a novel yeast and its potential for contaminated soils treatment	PloS one
20828158	20101014	Expanding the diversity of allosteric bcr-abl inhibitors	Journal of medicinal chemistry
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Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.02416388
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.02416388
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6