3-Methoxyphenylacetic acid - CAS 1798-09-0

Catalog:	BB013601
Product Name:	3-Methoxyphenylacetic acid
CAS:	1798-09-0
Synonyms:	2-(3-methoxyphenyl)acetic acid

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Computed Properties

IUPAC Name:	2-(3-methoxyphenyl)acetic acid
Description:	3-Methoxyphenylacetic acid (CAS# 1798-09-0) is a useful research chemical compound.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	COC1=CC=CC(=C1)CC(=O)O
InChI:	InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI Key:	LEGPZHPSIPPYIO-UHFFFAOYSA-N
Boiling Point:	306 °C
Density:	1.179 g/cm³
Appearance:	Beige crystalline solid
MDL:	MFCD00004334
LogP:	1.32230
Vapor Pressure:	0.000534 [mmHg]

Publication Number	Title	Priority Date
CN-113233964-A	Synthesis method of 5-methoxy-2-tetralone	20210514
CN-113121485-A	3-aryl coumarin derivative and preparation method and application thereof	20210301
WO-2021207634-A1	Biomarkers related to parkinson's disease and methods of using the same	20200410
CN-111138370-A	Naphthalene ring-aminopyrimidine compound and preparation method and application thereof	20200210
CN-111205236-A	Naphthalene ring-isoxazole type compound and preparation method and application thereof	20200210

PMID	Publication Date	Title	Journal
22687746	20120715	A new facile synthetic route to [11C]GSK189254, a selective PET radioligand for imaging of CNS histamine H3 receptor	Bioorganic & medicinal chemistry letters
22344605	20120401	Evaluation of (R)-(-)-α-methoxy phenyl acetic acid as a chiral shift reagent for resolution and determination of R and S enantiomers of modafinil in bulk drugs and formulations by 1H NMR spectroscopy	Chirality
19926362	20100201	Anticancer activity of dinuclear gallium(III) carboxylate complexes	European journal of medicinal chemistry
18760840	20081201	Study of the cytotoxic activity of di and triphenyltin(IV) carboxylate complexes	Journal of inorganic biochemistry
18540623	20080709	Lipophilic (hydroxy)phenylacetates by solvent-free lipase-catalyzed esterification and transesterification in vacuo	Journal of agricultural and food chemistry

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GHS Hazard Statement:	H302 (16.67%): 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:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5