3-(4-Methoxybenzoyl)propionic acid - CAS 3153-44-4

Catalog:	BB020965
Product Name:	3-(4-Methoxybenzoyl)propionic acid
CAS:	3153-44-4
Synonyms:	4-(4-methoxyphenyl)-4-oxobutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-(4-methoxyphenyl)-4-oxobutanoic acid
Description:	3-(4-Methoxybenzoyl)propionic acid (CAS# 3153-44-4) is a useful research chemical.
Molecular Weight:	208.21
Molecular Formula:	C11H12O4
Canonical SMILES:	COC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI:	InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChI Key:	OMTDIBZSUZNVJK-UHFFFAOYSA-N
Boiling Point:	419.5 ℃ at 760 mmHg
Melting Point:	148-150 ℃
Purity:	97 %
Density:	1.206 g/cm³
Appearance:	White to yellow to orange powder, crystals, or chunks
MDL:	MFCD00002795
LogP:	1.74270

Publication Number	Title	Priority Date
EP-3466923-A1	Process for the preparation of agomelatine in crystalline form	20171009
WO-2019072864-A1	PROCESS FOR THE PREPARATION OF AGOMÃ‰LATINE IN CRYSTALLINE FORM	20171009
EP-3653602-A1	N-(2-(substituted-naphth-1-yl)ethyl) substituted amide compound, preparation and uses thereof	20170712
CN-106977377-B	Preparation method of 7-hydroxy-1-tetralone	20170321
CN-106518727-A	N-phenyl-4-phenyl butyrylamide oxime with anti-hepatitis B virus activity and derivative thereof	20161102

PMID	Publication Date	Title	Journal
21581361	20081120	Methyl 3-(4-methoxy-benzo-yl)propionate	Acta crystallographica. Section E, Structure reports online
18939806	20081118	Fabrication of DNA nanowires by orthogonal self-assembly and DNA intercalation on a Au patterned Si/SiO2 surface	Langmuir : the ACS journal of surfaces and colloids
21581055	20081025	3-(4-Methoxy-benzo-yl)propionic acid	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

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

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.07355886
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.07355886
Rotatable Bond Count:	5
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4