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3,4-Diethoxyaniline

CAT: 0127-OR911808-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR911808-01Size:1 g
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CAS Number
39052-12-5
MDL Number
MFCD00026782
Purity
98%
Smiles
CCOc1ccc(N)cc1OCC

Chemical Information

3,4-Diethoxyaniline
CAS Number39052-12-5
PubChem CID520936
IUPAC Name3,4-diethoxyaniline
Molecular FormulaC10H15NO2
Molecular Weight181.23
XLogP2.2
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity141
SMILES
CCOC1=C(C=C(C=C1)N)OCC
InChI
InChI=1S/C10H15NO2/c1-3-12-9-6-5-8(11)7-10(9)13-4-2/h5-7H,3-4,11H2,1-2H3
InChIKey
IKYZLUAAOLUOFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Diethoxyaniline
CAS: 39052-12-5
CID: 520936
Formula: C10H15NO2
MW: 181.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.23
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass181.110278721
Monoisotopic Mass181.110278721
Topological Polar Surface Area44.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity141
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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