4-Phenyl-1-butyne - CAS 16520-62-0

Catalog:	BB012174
Product Name:	4-Phenyl-1-butyne
CAS:	16520-62-0
Synonyms:	but-3-ynylbenzene

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Computed Properties

IUPAC Name:	but-3-ynylbenzene
Description:	4-Phenyl-1-butyne (CAS# 16520-62-0) is a useful research chemical.
Molecular Weight:	130.19
Molecular Formula:	C10H10
Canonical SMILES:	C#CCCC1=CC=CC=C1
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
Boiling Point:	189-190 °C (lit.)
Density:	0.926 g/mL at 25 °C(lit.)
Appearance:	Colorless liquid
MDL:	MFCD00041667
LogP:	2.25240

Publication Number	Title	Priority Date
CN-112794958-A	Antibacterial polycarboxylate superplasticizer and preparation method thereof	20210121
CN-111662147-A	Process for preparing diynes and analogues thereof	20200703
JP-2020143060-A	Non-aqueous electrolyte solution and non-aqueous electrolyte battery using it	20200407
JP-6851527-B2	Non-aqueous electrolyte solution and non-aqueous electrolyte battery using it	20200407
US-2021292718-A1	Diverse carbene transferase enzyme catalysts derived from a p450 enzyme	20200312

PMID	Publication Date	Title	Journal
22148423	20120118	Photochemistry of benzylallene: ring-closing reactions to form naphthalene	Journal of the American Chemical Society
20450198	20100602	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
19860396	20091120	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
18231862	20080901	Homology modeling of 5-lipoxygenase and hints for better inhibitor design	Journal of computer-aided molecular design
16834245	20050929	Conformation-specific spectroscopy of 4-phenyl-1-butyne and 5-phenyl-1-pentyne	The journal of physical chemistry. A

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	120
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.078250319
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	130.078250319
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8