4-(Trifluoromethoxy)aniline - CAS 461-82-5

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

IUPAC Name:	4-(trifluoromethoxy)aniline
Description:	4-(Trifluoromethoxy)aniline (CAS# 461-82-5) is used in the synthesis of anticancer agents and antitumor medicaments. Also, its an intermediate in the production of labelled Riluzole (R510000), a neuroprotective agent. Modulates glutamatergic transmission. A glutamate release inhibitor. An anticonvulsant.
Molecular Weight:	177.12
Molecular Formula:	C7H6F3NO
Canonical SMILES:	C1=CC(=CC=C1N)OC(F)(F)F
InChI:	InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChI Key:	XUJFOSLZQITUOI-UHFFFAOYSA-N
Boiling Point:	73-75 °C (10 mmHg)
Purity:	99 %
Density:	1.31 g/cm³
Appearance:	Clear yellow liquid
Storage:	Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00041314
LogP:	2.74860

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H310 (92.86%): Fatal in contact with skin [Danger Acute toxicity, dermal]; H315 (85.71%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (87.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (10.71%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H330 (10.71%): Fatal if inhaled [Danger Acute toxicity, inhalation]; H373 (100%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]; H400 (10.71%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410 (10.71%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22685432	20120101	Triarylmethanes, a new class of cx50 inhibitors	Frontiers in pharmacology
21522361	20110212	2,5-Dimethyl-3-[4-(trifluoro-meth-oxy)anilino]-cyclo-hex-2-enone	Acta crystallographica. Section E, Structure reports online
21589519	20101120	tert-Butyl 6-methyl-2-oxo-4-[4-(trifluoro-meth-oxy)anilino]cyclo-hex-3-ene-1-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
20828158	20101014	Expanding the diversity of allosteric bcr-abl inhibitors	Journal of medicinal chemistry
20335958	20100223	Synthesis of 1-(4-trifluoromethoxyphenyl)-2,5-dimethyl-3-(2-R-thiazol-4-yl)-1H-pyrroles via chain heterocyclization	Molecules (Basel, Switzerland)

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.0401483
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.0401483
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2