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2-Methoxy-4-nitrobenzaldehyde

CAT: 0127-OR963995-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR963995-01Size:1 g
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CAS Number
136507-15-8
MDL Number
MFCD02683052
Purity
98%
Smiles
COc1cc(ccc1C=O)[N+](=O)[O-]

Chemical Information

2-Methoxy-4-nitrobenzaldehyde
CAS Number136507-15-8
PubChem CID2759599
IUPAC Name2-methoxy-4-nitrobenzaldehyde
Molecular FormulaC8H7NO4
Molecular Weight181.15
XLogP1.6
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity201
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
InChIKey
LEBUUZXTHMCZQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-4-nitrobenzaldehyde
CAS: 136507-15-8
CID: 2759599
Formula: C8H7NO4
MW: 181.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.15
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass181.03750770
Monoisotopic Mass181.03750770
Topological Polar Surface Area72.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity201
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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