5-Methylisophthalic acid - CAS 499-49-0

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

Catalog:	BB026867
Product Name:	5-Methylisophthalic acid
CAS:	499-49-0
Synonyms:	5-methylbenzene-1,3-dicarboxylic acid

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Computed Properties

IUPAC Name:	5-methylbenzene-1,3-dicarboxylic acid
Description:	5-Methylisophthalic acid (CAS# 499-49-0) is a useful research chemical.
Molecular Weight:	180.16
Molecular Formula:	C9H8O4
Canonical SMILES:	CC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI:	InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChI Key:	PMZBHPUNQNKBOA-UHFFFAOYSA-N
Boiling Point:	408.7 °C at 760 mmHg
Density:	1.377 g/cm³
MDL:	MFCD00013986
LogP:	1.39140

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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
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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)
21923126	20111017	Structure and photoluminescence tuning features of Mn(2+)- and Ln(3+)-activated Zn-based heterometal-organic frameworks (MOFs) with a single 5-methylisophthalic acid ligand	Inorganic chemistry
22065019	20110901	catena-Poly[[aqua-[1,4-bis-(1H-imidazol-4-yl)benzene]cadmium]-μ(3)-5-methyl-isophthalato]	Acta crystallographica. Section E, Structure reports online
22090825	20110801	Poly[[μ-1,4-bis-(1H-imidazol-4-yl)benzene-κN:N](μ-5-methyl-isophthalato-κO:O)cobalt(II)]	Acta crystallographica. Section E, Structure reports online
20938534	20101128	Unique Zn(II) coordination entanglement networks with a flexible fluorinated bis-pyridinecarboxamide tecton and benzenedicarboxylates	Chemical communications (Cambridge, England)

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.04225873
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	180.04225873
Rotatable Bond Count:	2
Topological Polar Surface Area:	74.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3