4-Phenyl-3-butyn-2-one

Suppliers

Names

[ Name ]:
4-Phenyl-3-butyn-2-one

[Synonym ]:
1-acetyl-2-phenylacetylene
MFCD00008776
methyl phenylethynyl ketone
acetylphenyl-acetylene
EINECS 217-327-1
1-Phenyl-1-butyn-3-one
4-phenylbut-3-yn-2-one
4-Phenyl-3-butyn-2-one
methyl 2-phenylethynyl ketone
3-Butyn-2-one, 4-phenyl-
3-Butyn-2-one,4-phenyl

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
252.9±9.0 °C at 760 mmHg

[ Melting Point ]:
4°C

[ Molecular Formula ]:
C₁₀H₈O

[ Molecular Weight ]:
144.170

[ Flash Point ]:
95.0±0.0 °C

[ Exact Mass ]:
144.057510

[ PSA ]:
17.07000

[ LogP ]:
2.74

[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.550

[ Storage condition ]:
2-8°C

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: ES0890000

CHEMICAL NAME :: 3-Butyn-2-one, 4-phenyl-

CAS REGISTRY NUMBER :: 1817-57-8

BEILSTEIN REFERENCE NO. :: 0878583

LAST UPDATED :: 199612

DATA ITEMS CITED :: 2

MOLECULAR FORMULA :: C10-H8-O

MOLECULAR WEIGHT :: 144.18

WISWESSER LINE NOTATION :: 1V1UU1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >1 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 15,103,1981

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 56 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#05642

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302

[ Hazard Codes ]:
Xi: Irritant;

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S27-S37/39

[ RIDADR ]:
UN 3334

[ WGK Germany ]:
3

[ RTECS ]:
ES0890000

[ HS Code ]:
2914399090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

ethyl acetate
Phenylacetylene
3-methyl-1-phenyl-1-propyne-3-ol
Ethanoic anhydride
1-Butyn-1-ylbenzene
Acetyl chloride
tert-Butyl Hydroperoxide
4-(Trimethylsilyl)-3-butyn-2-one
Triphenylstibine

DownStream

1,5-dimethyl-3-phenylpyrazole
1,3-dimethyl-5-phenyl-1H-pyrazole
2-methoxy-1-phenylpropan-1-one
2-methyl-3-oxo-3-phenylpropanoic acid
acetic acid
Phenyl ethyl ketone
benzoic acid
1-Phenylbutane-1,3-dione
2-Methyl-4-phenyl-3-butyn-2-ol
N-[5-acetyl-3,4-diphenyl-1,3-thiazol-2(3H)-ylidene]-N'-phenylthiourea

Customs

[ HS Code ]: 2914399090

[ Summary ]:
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

Articles

Addition of bromine chloride and iodine monochloride to carbonyl-conjugated, acetylenic ketones: synthesis and mechanisms.

J. Org. Chem. 67(7) , 2183-7, (2002)

The reactions of 3-butyn-2-one (1), 3-hexyn-2-one (2), and 4-phenyl-3-butyn-2-one (3) with bromine chloride (BrCl) and iodine monochloride (ICl) in CH(2)Cl(2), CH(2)Cl(2)/pyridine, and MeOH are descri...

Reductive metabolism of an alpha,beta-ketoalkyne, 4-phenyl-3-butyn-2-one, by rat liver preparations.

Drug Metab. Dispos. 30(4) , 414-20, (2002)

The reduction of the triple bond and carbonyl group of an alpha,beta-ketoalkyne, 4-phenyl-3-butyn-2-one (PBYO), by rat liver microsomes and cytosol was investigated. The triple-bond-reduced product tr...

Improved procedure for the asymmetric reduction of prochiral ketones by B-3-pinanyl-9-borabicyclo [3.3. 1] nonane. Brown HC and Pai GG.

J. Org. Chem. 47(8) , 1606-8, (1982)