3,5-Dinitrobenzotrifluoride

CAT: 0127-PC3018-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-PC3018-01Size:25 g

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CAS Number

401-99-0

Synonyms

1,3-Dinitro-5- (trifluoromethyl) benzene, 3,5-Dinitro-alpha, alpha, alpha-trifluorotoluene

MDL Number

MFCD00007233

Purity

99%

Smiles

[O-][N+](=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]

Chemical Information

alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene

CAS Number	401-99-0
PubChem CID	123060
IUPAC Name	1,3-dinitro-5-(trifluoromethyl)benzene
Molecular Formula	C7H3F3N2O4
Molecular Weight	236.10
XLogP	2.5
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	16
Formal Charge	0
Complexity	273

SMILES

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H

InChIKey

QZADIXWDDVQVKM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 401-99-0

CID: 123060

Formula: C7H3F3N2O4

MW: 236.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	236.10
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	236.00449107
Monoisotopic Mass	236.00449107
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC107725	5-Chloro-2,4-dinitrobenzotrifluoride
PC9713	3-Chloro-2,6-dinitrobenzotrifluoride
PC106915	2,4-Dinitrobenzotrifluoride
OR460027	3,3',5,5'-Tetraisopropyldiphenoquinone
OR1097753	3,3,5,5-Tetramethylcyclohexanol
OR1030935-01	3,3-5,5-Tetrabromobiphenyl
OR1010730-01	3,3',5,5'-Tetrabromobisphenol A
OR76191-01	3,3'',5,5''-Tetrabromo-5'- (3,5-dibromophenyl) -1,1':3',1''-terphenyl
OR1040392-01	5'- (3,5-Diformylphenyl) -[1,1':3',1''-terphenyl]-3,3'',5,5''-tetracarbaldehyde
PC5433	3,3,4,4,5,5,5-Heptafluoropentanal

Catalog	Name
160827	3,5-Dinitrobenzotrifluoride
FC20056-01	2-Chloro-3,5-dinitrobenzotrifluoride
TRC-C367130-5G	4-Chloro-3,5-dinitrobenzotrifluoride
sc-232389	4-Amino-3,5-dinitrobenzotrifluoride
sc-275313	2,4-Dichloro-3,5-dinitrobenzotrifluoride
C11730-01	4-Chloro-3,5-dinitrobenzotrifluoride 97%
HY-D0912	3,3',5,5'-Tetraethylbenzidine
426878-01	3,3',5,5'-Tetraisopropyldiphenoquinone
021442	3,5,3’,5’-Tetrachlorobisphenol A
sc-209721B	3,5,3',5'-Tetrachlorobisphenol A