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4-Phenyl-1-butyne

CAS No.:
16520-62-0
Catalog Number:
AG001W0C
Molecular Formula:
C10H10
Molecular Weight:
130.1864
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$48
- +
5g
95%
In Stock USA
United States
$142
- +
Product Description
Catalog Number:
AG001W0C
Chemical Name:
4-Phenyl-1-butyne
CAS Number:
16520-62-0
Molecular Formula:
C10H10
Molecular Weight:
130.1864
MDL Number:
MFCD00041667
IUPAC Name:
but-3-ynylbenzene
InChI:
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,4-6,8-9H,3,7H2
InChI Key:
QDEOKXOYHYUKMS-UHFFFAOYSA-N
SMILES:
CCC#Cc1ccccc1
Properties
Complexity:
120  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.078g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
130.19g/mol
Monoisotopic Mass:
130.078g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Photochemistry of benzylallene: ring-closing reactions to form naphthalene. Journal of the American Chemical Society 20120118
Gold(I)-catalyzed rearrangement of propargyl benzyl ethers: a practical method for the generation and in situ transformation of substituted allenes. Journal of the American Chemical Society 20100602
3,3'-Anisyl-substituted BINOL, H(4)BINOL, and H(8)BINOL ligands: asymmetric synthesis of diverse propargylic alcohols and their ring-closing metathesis to chiral cycloalkenes. The Journal of organic chemistry 20091120
Homology modeling of 5-lipoxygenase and hints for better inhibitor design. Journal of computer-aided molecular design 20080901
Conformation-specific spectroscopy of 4-phenyl-1-butyne and 5-phenyl-1-pentyne. The journal of physical chemistry. A 20050929
Intramolecular electrophilic aromatic substitution in gas-phase-protonated difunctional compounds containing one or two arylmethyl groups. Journal of mass spectrometry : JMS 20031101
Synthesis and biochemical evaluation of benzyl propargyl ethers as inhibitors of 5-lipoxygenase. Indian journal of biochemistry & biophysics 20020801
Properties