4-Phenyl-3-butyn-2-one - CAS 1817-57-8

Name: 4-Phenyl-3-butyn-2-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB013830
Product Name:	4-Phenyl-3-butyn-2-one
CAS:	1817-57-8
Synonyms:	4-phenylbut-3-yn-2-one

Technical Data

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Computed Properties

IUPAC Name:	4-phenylbut-3-yn-2-one
Description:	4-Phenyl-3-butyn-2-one (CAS# 1817-57-8) is a useful research chemical.
Molecular Weight:	144.17
Molecular Formula:	C10H8O
Canonical SMILES:	CC(=O)C#CC1=CC=CC=C1
InChI:	InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
InChI Key:	UPEUQDJSUFHFQP-UHFFFAOYSA-N
Boiling Point:	252.9 °C at 760 mmHg
Density:	0.99 g/mL at 25°C(lit.)
MDL:	MFCD00008776
LogP:	1.62710

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[17746-05-3]C11H21ClO
Undecanoyl chloride
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
16556308	20060323	One-pot synthesis of novel 1H-pyrimido[4,5-c][1,2]diazepines and pyrazolo[3,4-d]pyrimidines	Beilstein journal of organic chemistry
11925226	20020405	Addition of bromine chloride and iodine monochloride to carbonyl-conjugated, acetylenic ketones: synthesis and mechanisms	The Journal of organic chemistry
11901095	20020401	Reductive metabolism of an alpha,beta-ketoalkyne, 4-phenyl-3-butyn-2-one, by rat liver preparations	Drug metabolism and disposition: the biological fate of chemicals

Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.057514874
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.057514874
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2