3-Benzoylpropionic acid - CAS 2051-95-8

Name: 3-Benzoylpropionic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB016035
Product Name:	3-Benzoylpropionic acid
CAS:	2051-95-8
Synonyms:	4-oxo-4-phenylbutanoic acid

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Computed Properties

IUPAC Name:	4-oxo-4-phenylbutanoic acid
Description:	3-Benzoylpropionic acid (CAS# 2051-95-8) is a compound useful in organic synthesis.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	C1=CC=C(C=C1)C(=O)CCC(=O)O
InChI:	InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChI Key:	KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Boiling Point:	359.7 °C at 760 mmHg
Melting Point:	114-118 °C
Density:	1.199 g/cm³
Appearance:	White to cream crystalline powder
MDL:	MFCD00002792
LogP:	1.73410
Vapor Pressure:	0.0000973 [mmHg]

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[87-88-7]C6H2Cl2O4
Chloranilic acid
[17746-05-3]C11H21ClO
Undecanoyl chloride
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[104496-91-5]C7H9N3OS
2-(Pyridin-2-ylthio)acetohydrazide

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021118827-A1	Visible-light mediated organophotoredox catalytic deuteration of aromatic and aliphatic aldehydes	20191211
US-2021040262-A1	Polyol Polymers, Methods of Preparing Such Polymers, and Coating Compositions Containing the Same	20190808
WO-2021026505-A1	Polyol polymers, methods of preparing such polymers, and coating compositions containing the same	20190808
EP-3750878-A1	Heteroaromatic inhibitors of astacin proteinases	20190614
WO-2020249760-A1	Heteroaromatic inhibitors of astacin proteinases	20190614

PMID	Publication Date	Title	Journal
22907897	20120910	Benzoylphosphonate-based photoactive phosphopeptide mimetics for modulation of protein tyrosine phosphatases and highly specific labeling of SH2 domains	Angewandte Chemie (International ed. in English)
22211528	20120316	Identification of influenza endonuclease inhibitors using a novel fluorescence polarization assay	ACS chemical biology
18952446	20081201	Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM)	Bioorganic & medicinal chemistry
17851441	20070430	Synthesis and activity of a new series of (Z)-3-phenyl-2-benzoylpropenoic acid derivatives as aldose reductase inhibitors	Molecules (Basel, Switzerland)
18007363	20050831	Reactions of 3-formylchromone with active methylene and methyl compounds and some subsequent reactions of the resulting condensation products	Molecules (Basel, Switzerland)

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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.062994177
Rotatable Bond Count:	4
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3