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3-Ethylaniline

CAT: 0013-GTR19224615-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224615-02Size:500 mg
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Description
3-Ethylaniline is a substituted aniline derivative used as a chemical intermediate in research. It serves as a key building block in organic synthesis for the development of compounds studied in pharmacological and materials science applications, both in vitro and in vivo.
CAS Number
587-02-0
Smiles
CCc1cccc (N) c1
Molecular Formula
C8H11N
Molecular Weight
121.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Ethylaniline

structure in first source

CAS Number587-02-0
PubChem CID11475
IUPAC Name3-ethylaniline
Molecular FormulaC8H11N
Molecular Weight121.18
XLogP2.1
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity80
SMILES
CCC1=CC(=CC=C1)N
InChI
InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
InChIKey
AMKPQMFZCBTTAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethylaniline
CAS: 587-02-0
CID: 11475
Formula: C8H11N
MW: 121.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight121.18
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass121.089149355
Monoisotopic Mass121.089149355
Topological Polar Surface Area26 Ų
Heavy Atom Count9
Formal Charge0
Complexity80.6
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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sc-2385413-Ethylaniline
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