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Methyl 3-methoxy-4-nitrobenzoate

CAT: 0931-TYD-03446-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03446-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5081-37-8
Target
Others
Related Pathways
Others
Bioactivity
Methyl 3-methoxy-4-nitrobenzoate is a pharmaceutical intermediate employed in the synthesis of various active compounds.
Smiles
O=C(OC)C1=CC=C(C(OC)=C1)N(=O)=O
Molecular Formula
C9H9NO5
Molecular Weight
211.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 3-methoxy-4-nitrobenzoate
CAS Number5081-37-8
PubChem CID287308
IUPAC Namemethyl 3-methoxy-4-nitrobenzoate
Molecular FormulaC9H9NO5
Molecular Weight211.17
XLogP1.6
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity249
SMILES
COC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-14-8-5-6(9(11)15-2)3-4-7(8)10(12)13/h3-5H,1-2H3
InChIKey
PVVFEPFLFHDHHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-methoxy-4-nitrobenzoate
CAS: 5081-37-8
CID: 287308
Formula: C9H9NO5
MW: 211.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.17
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass211.04807239
Monoisotopic Mass211.04807239
Topological Polar Surface Area81.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity249
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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Alternative Products

CatalogName
abx185481-01Methyl 3-methoxy-4-nitrobenzoate
sc-279399Methyl 4-methoxy-3-nitrobenzoate
OR59844-01Methyl 4-methoxy-2-nitrobenzoate
OR90115-01Methyl 2-methoxy-4-nitrobenzoate
455487-01Methyl 4-Chloro-3-methoxy-5-nitrobenzoate
PC1005936-01Methyl 4-fluoro-3-methoxy-5-nitrobenzoate
OR1056774-01Methyl 3-methoxy-5-nitrobenzoate
OR912665-01Methyl 2-methoxy-3-nitrobenzoate
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PC100637-01Methyl 3-fluoro-5-methoxy-4-nitrobenzoate

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