4-Methylsalicylic acid - CAS 50-85-1

Name: 4-Methylsalicylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027237
Product Name:	4-Methylsalicylic acid
CAS:	50-85-1
Synonyms:	2-hydroxy-4-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-hydroxy-4-methylbenzoic acid
Description:	Intermediate in the preparation of N-benzoyl derivative with anticonvulsant and cardiotonic activity.
Molecular Weight:	152.15
Molecular Formula:	C8H8O3
Canonical SMILES:	CC1=CC(=C(C=C1)C(=O)O)O
InChI:	InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChI Key:	NJESAXZANHETJV-UHFFFAOYSA-N
Boiling Point:	315.2 °C
Density:	1.304 g/cm³
MDL:	MFCD00002454
LogP:	1.39880

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

GHS Hazard Statement:	H302 (98.04%): 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

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PMID	Publication Date	Title	Journal
22364355	20120701	A new luminescent terbium 4-methylsalicylate complex as a novel sensor for detecting the purity of methanol	Photochemistry and photobiology
22520630	20120515	Synthesis, biological evaluation and molecular docking studies of 1,3,4-oxadiazole derivatives as potential immunosuppressive agents	Bioorganic & medicinal chemistry
21884597	20110901	Factors that influence the response of the LysR type transcriptional regulators to aromatic compounds	BMC biochemistry
21058029	20110501	Are luminescent bacteria suitable for online detection and monitoring of toxic compounds in drinking water and its sources?	Analytical and bioanalytical chemistry
21189019	20110127	Identifying chelators for metalloprotein inhibitors using a fragment-based approach	Journal of medicinal chemistry

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	1
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3