3-Nitro-5-(trifluoromethyl)aniline - CAS 401-94-5

Name: 3-Nitro-5-(trifluoromethyl)aniline
Brand: BOC Sciences
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Catalog:	BB024361
Product Name:	3-Nitro-5-(trifluoromethyl)aniline
CAS:	401-94-5
Synonyms:	3-nitro-5-(trifluoromethyl)aniline; 3-nitro-5-(trifluoromethyl)aniline

Technical Data

IUPAC Name:	3-nitro-5-(trifluoromethyl)aniline
Description:	5-Nitroindazole inhibits citrulline formation by Ca2+-calmodulin (CaM)-dependent nitric oxide synthase from bovine brain. Nitration of 5-nitroindazole with nitric acid and acetic anhydride yields 3,5-dintroindazole and 2,5-dinitroindazole.
Molecular Weight:	206.12
Molecular Formula:	C7H5F3N2O2
Canonical SMILES:	C1=C(C=C(C=C1N)[N+](=O)[O-])C(F)(F)F
InChI:	InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
InChI Key:	LTVWXWWSCLXXAT-UHFFFAOYSA-N
Boiling Point:	280.7 °C at 760 mmHg
Density:	1.503 g/cm³
MDL:	MFCD00061229
LogP:	3.30020

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H311 (66.67%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (66.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113321807-A	Preparation method of crown ether-containing copolymerized polyimide and phosphoric acid-doped proton exchange membrane thereof	20210615
AU-2015316438-A1	Novel compounds as Rearranged during Transfection (RET) inhibitors	20140910
AU-2015316438-B2	Novel compounds as Rearranged during Transfection (RET) inhibitors	20140910
CN-107250110-B	Novel compounds as inhibitors of transfection Rearrangement (RET)	20140910
EA-032030-B1	COMPOUNDS AS INHIBITORS REARANGED DURING TRANSFECTION (RET) KINASES	20140910

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