Methyl 3-Oxo-3-phenylpropionate - CAS 614-27-7

Catalog:	BB031103
Product Name:	Methyl 3-Oxo-3-phenylpropionate
CAS:	614-27-7
Synonyms:	3-oxo-3-phenylpropanoic acid methyl ester; methyl 3-oxo-3-phenylpropanoate

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Computed Properties

IUPAC Name:	methyl 3-oxo-3-phenylpropanoate
Description:	Methyl 3-Oxo-3-phenylpropionate (CAS# 614-27-7) is a useful research chemical.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	COC(=O)CC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C10H10O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI Key:	WRGLZAJBHUOPFO-UHFFFAOYSA-N
Boiling Point:	250.5 °C at 760 mmHg
Density:	1.131 g/cm³
MDL:	MFCD00957180
LogP:	1.43240

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PMID	Publication Date	Title	Journal
16182295	20051001	Synthesis and caspase-3 inhibitory activity of 8-sulfonyl-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]quinolines	Farmaco (Societa chimica italiana : 1989)

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.062994177
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.062994177
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5