4-Nitro-3-(trifluoromethyl)aniline - CAS 393-11-3

Name: 4-Nitro-3-(trifluoromethyl)aniline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023935
Product Name:	4-Nitro-3-(trifluoromethyl)aniline
CAS:	393-11-3
Synonyms:	Benzenamine, 4-nitro-3-(trifluoromethyl)-; 4-Nitro-3-(trifluoromethyl)benzenamine; m-Toluidine, α,α,α-trifluoro-4-nitro-; (4-Nitro-3-trifluoromethylphenyl)amine; 3-Amino-6-nitrobenzotrifluoride; 3-Trifluoromethyl-4-nitroaniline; 5-Amino-2-nitrobenzotrifluoride; NSC 10323; α,α,α-Trifluoro-4-nitro-m-toluidine

Technical Data

IUPAC Name:	4-nitro-3-(trifluoromethyl)aniline
Description:	4-Nitro-3-(trifluoromethyl)aniline is a metabolite of Flutamide, which is an antiandrogen drug used primarily to treat prostate cancer.
Molecular Weight:	206.12
Molecular Formula:	C7H5F3N2O2
Canonical SMILES:	C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-]
InChI:	InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
InChI Key:	UTKUVRNVYFTEHF-UHFFFAOYSA-N
Boiling Point:	326.4±42.0°C at 760 mmHg
Melting Point:	129°C
Purity:	≥95%
Density:	1.503±0.06 g/cm3
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance:	Yellow to Orange-yellow Solid
Storage:	Store at 2-8°C
MDL:	MFCD00014717
LogP:	3.30020

GHS Hazard Statement:	H301 (57.89%): Toxic if swallowed [Danger Acute toxicity, oral]; H312 (60.53%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (99.12%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (99.12%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (64.91%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112939796-A	Synthetic method of 2,2 '-bis (trifluoromethyl) -4,4' -diaminobiphenyl	20210123
CN-112321828-A	Bio-based fluorine-containing polyimide resin, preparation method thereof and polyimide film	20201204
WO-2021202936-A1	Pyrazolylpropanamide compounds and uses thereof for treatment of prostate cancer	20200402
WO-2021173721-A1	Selective androgen receptor degrader (sard) ligands and methods of use thereof	20200225
CN-110218287-A	A kind of high-performance selfreparing polyimides and preparation method based on dynamic imine linkage	20190531

PMID	Publication Date	Title	Journal
22446520	20120601	Contributions of arylacetamide deacetylase and carboxylesterase 2 to flutamide hydrolysis in human liver	Drug metabolism and disposition: the biological fate of chemicals
20931353	20110201	Production of human metabolites of the anti-cancer drug flutamide via biotransformation in Cunninghamella species	Biotechnology letters
20410643	20100401	Microbial metabolism. Part 11. Metabolites of flutamide	Chemical & pharmaceutical bulletin
19339378	20090701	Human arylacetamide deacetylase is a principal enzyme in flutamide hydrolysis	Drug metabolism and disposition: the biological fate of chemicals
18832480	20090101	Role of enzymatic N-hydroxylation and reduction in flutamide metabolite-induced liver toxicity	Drug metabolism and disposition: the biological fate of chemicals

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.03031189
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	206.03031189
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5