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2-Ethynyl-3-methylpyridine

CAT: 0127-OR53007-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR53007-01Size:250 mg
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CAS Number
30413-59-3
Synonyms
(3-Methylpyridin-2-yl) acetylene, 2-Ethynyl-3-picoline
MDL Number
MFCD13175242
Purity
=95%
Smiles
Cc1cccnc1C#C
Storage Conditions
Store at 2-8°C

Chemical Information

2-Ethynyl-3-methylpyridine
CAS Number30413-59-3
PubChem CID13400632
IUPAC Name2-ethynyl-3-methylpyridine
Molecular FormulaC8H7N
Molecular Weight117.15
XLogP1.5
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity131
SMILES
CC1=C(N=CC=C1)C#C
InChI
InChI=1S/C8H7N/c1-3-8-7(2)5-4-6-9-8/h1,4-6H,2H3
InChIKey
RHZFYNCENJWVQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethynyl-3-methylpyridine
CAS: 30413-59-3
CID: 13400632
Formula: C8H7N
MW: 117.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight117.15
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass117.057849228
Monoisotopic Mass117.057849228
Topological Polar Surface Area12.9 Ų
Heavy Atom Count9
Formal Charge0
Complexity131
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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