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1-Ethyl-2-methylbenzene

CAT: 0013-GTR19254654-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254654-01Size:500 mg
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Description
1-Ethyl-2-methylbenzene has molecular docking activity against t4 lysozyme (Kd=505μM) and can be used in biochemical experiments and drug synthesis.
CAS Number
611-14-3
Product Name Alternative
2-Ethyltoluene
Smiles
C=1C=CC (=C (C1) C) CC
Molecular Formula
C9H12
Molecular Weight
120.19
Storage Conditions
Store at 4°C | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

1-Ethyl-2-Methylbenzene

1-ethyl-2-methylbenzene is a member of the class of toluenes carrying an ethyl group at the ortho-position.

CAS Number611-14-3
PubChem CID11903
IUPAC Name1-ethyl-2-methylbenzene
Molecular FormulaC9H12
Molecular Weight120.19
XLogP3.5
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity76
SMILES
CCC1=CC=CC=C1C
InChI
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKey
HYFLWBNQFMXCPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethyl-2-Methylbenzene
CAS: 611-14-3
CID: 11903
Formula: C9H12
MW: 120.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.19
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass120.093900383
Monoisotopic Mass120.093900383
Topological Polar Surface Area0 Ų
Heavy Atom Count9
Formal Charge0
Complexity76.1
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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