5-Methoxyisophthalic acid - CAS 46331-50-4

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

Catalog:	BB026117
Product Name:	5-Methoxyisophthalic acid
CAS:	46331-50-4
Synonyms:	5-methoxybenzene-1,3-dicarboxylic acid

Technical Data

IUPAC Name:	5-methoxybenzene-1,3-dicarboxylic acid
Description:	5-Methoxyisophthalic acid (CAS# 46331-50-4) is a humic acid degradation product found in soil. 5-Methoxyisophthalic Acid is also used in the synthesis of mesophases formed by several homologs of achiral seven-ring bent-core compounds.
Molecular Weight:	196.16
Molecular Formula:	C9H8O5
Canonical SMILES:	COC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI:	InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChI Key:	POSMIIJADZKUPL-UHFFFAOYSA-N
Boiling Point:	440.8 °C at 760 mmHg
Melting Point:	275-280 °C (lit.)
Purity:	95 %
Density:	1.416 g/cm³
Appearance:	White to yellow powder or crystals
MDL:	MFCD00272364
LogP:	1.09160

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

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PMID	Publication Date	Title	Journal
22187723	20120221	Two novel 3-D coordination polymers with 5-methoxyisophthalate and flexible N-donor co-ligands showing pentanuclear or alternate mono/binuclear Cu(II) units	Dalton transactions (Cambridge, England : 2003)
20162204	20100307	Copper(II) 5-methoxyisophthalate coordination polymers incorporating dipyridyl co-ligands: syntheses, crystal structures, and magnetic properties	Dalton transactions (Cambridge, England : 2003)
21577709	20090905	catena-Poly[[[aqua-(2,2'-bipyridine)manganese(II)]-μ-5-methoxy-iso-phthalato-κO,O':O''] monohydrate]	Acta crystallographica. Section E, Structure reports online

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.03717335
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.03717335
Rotatable Bond Count:	3
Topological Polar Surface Area:	83.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7