1,5-dimethyl-2,4-dinitrobenzene

CAT: 1731-AQ BD 0018-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:1731-AQ BD 0018-01Size:1 mg

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CAS Number

616-72-8

MDL Number

MFCD00065251

Purity

0.95

Smiles

Cc1cc (C) c ([N+] (=O) [O-]) cc1[N+] (=O) [O-]

Shipping Conditions

Room temperature, no cold chain required

Chemical Information

m-Xylene, 4,6-dinitro-

CAS Number	616-72-8
PubChem CID	12029
IUPAC Name	1,5-dimethyl-2,4-dinitrobenzene
Molecular Formula	C8H8N2O4
Molecular Weight	196.16
XLogP	2.3
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	221

SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3

InChIKey

FOWXIRIJHSFCRC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 616-72-8

CID: 12029

Formula: C8H8N2O4

MW: 196.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.16
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	196.04840674
Monoisotopic Mass	196.04840674
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	221
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
FH 1W DI25-01	1-bromo-2,5-dimethyl-4-nitrobenzene
AQ BD 0019-01	4,6-dinitrobenzene-1,3-dicarbaldehyde
FH 1W DI11-01	2,5-dimethyl-4-nitroaniline
AQ NN 0173-01	Dimethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
FH 1W DI14-01	2,3-dibromo-1,4-dimethyl-5-nitrobenzene
AM UC 0401-01	4- (4,4-dimethyl-1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl) benzenesulfonamide
AP KH 0205-01	Dimethyl 1-methyltriazole-4,5-dicarboxylate
AM UA 0016-01	4,4-dimethyl-1,1-dioxo-2- (2-phenylethyl) -1,2,5-thiadiazolidin-3-one
AM UA 0013-01	4,4-dimethyl-2- (2-methylpropyl) -1,1-dioxo-1,2,5-thiadiazolidin-3-one
AM UA 0015-01	2-benzyl-4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one

Catalog	Name
OR1005079-01	1,5-Dimethyl-2,4-dinitrobenzene
sc-334245	1,5-Dimethyl-2,3-dinitrobenzene
TRC-M878585-100MG	2-Methoxy-4,5-dimethyl-1,3-dinitrobenzene
MMB66109-01	2,4-Dimethyl-3,5-dinitrobenzene-1-sulfonyl chloride
DXC59227-01	2,4-Dimethyl-3,5-dinitrobenzene-1-sulfonyl fluoride
TRC-D460675-5G	1,2-Dimethoxy-4,5-dinitrobenzene
sc-206221	1,2-Dichloro-4,5-dinitrobenzene
PC2770-01	1,5-Difluoro-2,4-dinitrobenzene
OR1009278-01	1,5-Dibromo-2,4-Dinitrobenzene
sc-345229A	1,5-diisopropyl-2,4-dinitrobenzene