Ethyl 2-phenylacetoacetate - CAS 5413-05-8

Catalog:	BB053894
Product Name:	Ethyl 2-phenylacetoacetate
CAS:	5413-05-8
Synonyms:	ETHYL 3-OXO-2-PHENYLBUTANOATE; ETHYL 2-PHENYLACETOACETATE; 2-Phenylacetoacetic acid ethyl ester; Benzeneacetic acid, .alpha.-acetyl-, ethyl ester; 2-Phenyl-3-oxobutanoic acid ethyl ester; 2-Phenyl-3-oxobutyric acid ethyl ester

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	ethyl 3-oxo-2-phenylbutanoate
Molecular Weight:	206.24
Molecular Formula:	C12H14O3
Canonical SMILES:	CCOC(=O)C(C1=CC=CC=C1)C(=O)C
InChI:	InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChI Key:	PWRUKIPYVGHRFL-UHFFFAOYSA-N
Boiling Point:	281.6±20.0 °C at 760 mmHg
Flash Point:	119.2°C
Purity:	95%
Density:	1.1±0.1 g/cm3
MDL:	MFCD00040490
LogP:	1.92230
Refractive Index:	1.513

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Related Functional Groups

Carbonyl Compounds

[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.094294304
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.094294304
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2