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2-Methyl-4-nitroanisole

CAT: 0572-TRC-M323565-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323565-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50741-92-9
Hazard Statement
No Data Available
Smiles
COc1ccc(cc1C)[N+](=O)[O-]
Molecular Formula
C8 H9 N O3
Molecular Weight
167.16
InChI
InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
Additionnal Information
IUPAC name: 1-methoxy-2-methyl-4-nitrobenzene
Shipping Conditions
Room Temperature

Chemical Information

1-Methoxy-2-methyl-4-nitrobenzene
CAS Number50741-92-9
PubChem CID643520
IUPAC Name1-methoxy-2-methyl-4-nitrobenzene
Molecular FormulaC8H9NO3
Molecular Weight167.16
XLogP2.6
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity166
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])OC
InChI
InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChIKey
QOZMIJZYJZQOBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methoxy-2-methyl-4-nitrobenzene
CAS: 50741-92-9
CID: 643520
Formula: C8H9NO3
MW: 167.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.16
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass167.058243149
Monoisotopic Mass167.058243149
Topological Polar Surface Area55.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity166
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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