(2,4-Dimethoxyphenyl)acetic acid - CAS 6496-89-5

Catalog:	BB032604
Product Name:	(2,4-Dimethoxyphenyl)acetic acid
CAS:	6496-89-5
Synonyms:	2-(2,4-dimethoxyphenyl)acetic acid

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Computed Properties

IUPAC Name:	2-(2,4-dimethoxyphenyl)acetic acid
Description:	A metabolite of dopamine analogs. Benzylamines and phenethylamines were converted to their analogous acids in the metabolism of dopamine analogs.
Molecular Weight:	196.20
Molecular Formula:	C10H12O4
Canonical SMILES:	COC1=CC(=C(C=C1)CC(=O)O)OC
InChI:	InChI=1S/C10H12O4/c1-13-8-4-3-7(5-10(11)12)9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
InChI Key:	ZFXFMGARFHRTTO-UHFFFAOYSA-N
Boiling Point:	339.7 °C at 760 mmHg
Density:	1.189 g/cm³
MDL:	MFCD00183328
LogP:	1.33090

Publication Number	Title	Priority Date
CN-112682031-A	Oil field interwell tracer, tracing method and fracturing fluid	20191018
CN-108727370-A	The tetrahydro-beta-carboline micromolecular organic compound and its derivative and medical usage of a kind of hydroxyl substitution	20180525
US-2018030331-A1	Alkoxyphenyl Carboxylic Acid Tracers	20150206
WO-2016124778-A1	Alkoxyphenyl carboxylic acid tracers	20150206
US-10954428-B2	Alkoxyphenyl carboxylic acid tracers	20150206

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Carbonyl Compounds

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[1006443-01-1]
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GHS Hazard Statement:	H315 (15.56%): 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:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.07355886
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	55.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9