4-Methoxy-3,5-dinitrotoluene

CAT: 0024-sc-486324Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-486324Size:5 g

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CAS Number

29455-11-6

Chemical Information

4-Methoxy-3,5-dinitrotoluene

CAS Number	29455-11-6
PubChem CID	259649
IUPAC Name	2-methoxy-5-methyl-1,3-dinitrobenzene
Molecular Formula	C8H8N2O5
Molecular Weight	212.16
XLogP	1.9
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	235

SMILES

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

InChI

InChI=1S/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3

InChIKey

HVNUPXQONRHUOX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29455-11-6

CID: 259649

Formula: C8H8N2O5

MW: 212.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.16
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	212.04332136
Monoisotopic Mass	212.04332136
Topological Polar Surface Area	101 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	235
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
sc-232030	3,4-Dinitrotoluene
sc-281412	4-Chloro-3,5-dinitrotoluene
sc-233330	5-Chloro-2,4-dinitrotoluene
sc-289294A	3,4-Dichloro-2,6-dinitrotoluene
sc-238291	2,3-Dinitrotoluene
sc-289294	3,4-Dichloro-2,6-dinitrotoluene
sc-238291A	2,3-Dinitrotoluene
sc-277146	4-Bromo-2,6-dinitrotoluene
sc-482840	4-Methoxy-3,5-dimethylpyridine
sc-482828	4-Methoxy-3,5-dimethylpicolinonitrile