3-Fluoro-5-nitrobenzotrifluoride - CAS 454-73-9

Name: 3-Fluoro-5-nitrobenzotrifluoride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025885
Product Name:	3-Fluoro-5-nitrobenzotrifluoride
CAS:	454-73-9
Synonyms:	1-fluoro-3-nitro-5-(trifluoromethyl)benzene; 1-fluoro-3-nitro-5-(trifluoromethyl)benzene

Technical Data

Patents

Computed Properties

IUPAC Name:	1-fluoro-3-nitro-5-(trifluoromethyl)benzene
Description:	3-Fluoro-5-nitrobenzotrifluoride (CAS# 454-73-9) is a tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.
Molecular Weight:	209.10
Molecular Formula:	C7H3F4NO2
Canonical SMILES:	C1=C(C=C(C=C1[N+](=O)[O-])F)C(F)(F)F
InChI:	InChI=1S/C7H3F4NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChI Key:	RKLBCPTURHSIOJ-UHFFFAOYSA-N
Boiling Point:	186 °C at 760 mmHg
Density:	1.504 g/cm³
MDL:	MFCD07779168
LogP:	3.27590

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole

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Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.00999099
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.00999099
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7