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4,5-Dimethoxy-2-nitrotoluene

CAT: 0024-sc-280466Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-280466Size:5 g
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CAS Number
7509-11-7

Chemical Information

4,5-Dimethoxy-2-nitrotoluene
CAS Number7509-11-7
PubChem CID139040
IUPAC Name1,2-dimethoxy-4-methyl-5-nitrobenzene
Molecular FormulaC9H11NO4
Molecular Weight197.19
XLogP2.1
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity203
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])OC)OC
InChI
InChI=1S/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3
InChIKey
BNJRARLHTLUQCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dimethoxy-2-nitrotoluene
CAS: 7509-11-7
CID: 139040
Formula: C9H11NO4
MW: 197.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.19
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass197.06880783
Monoisotopic Mass197.06880783
Topological Polar Surface Area64.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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