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3,4-Diethylpyrrole

CAT: 0572-TRC-D492978-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D492978-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16200-52-5
Hazard Statement
Combustible liquid and vapour.
Purity
>95% (GC)
Smiles
CCC1=CNC=C1CC
Molecular Formula
C8H13N
Molecular Weight
123.19
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Diethylpyrrole
CAS Number16200-52-5
PubChem CID10909563
IUPAC Name3,4-diethyl-1H-pyrrole
Molecular FormulaC8H13N
Molecular Weight123.20
XLogP2.3
Topological Polar Surface Area15.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Heavy Atom Count9
Formal Charge0
Complexity70
SMILES
CCC1=CNC=C1CC
InChI
InChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5-6,9H,3-4H2,1-2H3
InChIKey
XMYRJQYUMXCUNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Diethylpyrrole
CAS: 16200-52-5
CID: 10909563
Formula: C8H13N
MW: 123.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight123.20
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass123.104799419
Monoisotopic Mass123.104799419
Topological Polar Surface Area15.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity70.6
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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