3,4-Methylenedioxynitrobenzene

CAT: 0127-OR18289Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR18289Size:25 g

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CAS Number

2620-44-2

MDL Number

MFCD00005824

Purity

96%

Smiles

[O-][N+](=O)c1ccc2OCOc2c1

Chemical Information

1,3-Benzodioxole, 5-nitro-

CAS Number	2620-44-2
PubChem CID	75798
IUPAC Name	5-nitro-1,3-benzodioxole
Molecular Formula	C7H5NO4
Molecular Weight	167.12
XLogP	1.4
Topological Polar Surface Area	64.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	190

SMILES

C1OC2=C(O1)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2

InChIKey

SNWQAKNKGGOVMO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2620-44-2

CID: 75798

Formula: C7H5NO4

MW: 167.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.12
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	167.02185764
Monoisotopic Mass	167.02185764
Topological Polar Surface Area	64.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
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
PC49624	3,3,4,4,4-Pentafluorobutylamine
PC99558	3,3,4,4-Tetrafluorocyclobutene
PC3384-01	3,3,4,4-Tetrafluorotetrahydrofuran
PC450389	4-Bromo-3,3,4,4-tetrafluorobutyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
PC48457	3,3,4,4,4-Pentafluorobutanoic acid
PC107581	4-Bromo-3,3,4,4-tetrafluorobutoxybenzene
PC0035	4,4,4-Trifluoro-3,3-dimethoxybutanol
PC107158	3- (4-Bromo-3,3,4,4-tetrafluorobutoxy) propionitrile
PC107423	4- (4-Bromo-3,3,4,4-tetrafluorobutoxy) aniline
PC107426	4- (4-Bromo-3,3,4,4-tetrafluorobutoxy) phenol

Catalog	Name
M17180-01	3,4-Methylenedioxynitrobenzene 98%
B810001	Butyric Anhydride-3,3,3',3',4,4,4,4',4',4'-d10
HY-W009390S-01	DL-Homocystine-3,3,3’,3’,4,4,4’,4’-d8
sc-480128A	DL-Homocystine-3,3,3′,3′,4,4,4′,4′-d8
TRC-H591292-250MG	DL-Homocystine-3,3,3',3',4,4,4',4'-d8
TRC-H591362-1MG	L-Homocystine-3,3,3’,3’,4,4,4’,4’-d8
TRC-P227543-50MG	3,3,4,4,4-Pentafluorobutylamine
PAA04709	3,3,4,4-Tetrachloroazobenzene
RG-A262638-01	3,4,3',4'- Tetrabromobiphenyl
sc-322651	3,3',4,4'-Tetrachlorobenzophenone