2-Methylbenzoxazole - CAS 95-21-6

Catalog:	BB041643
Product Name:	2-Methylbenzoxazole
CAS:	95-21-6
Synonyms:	2-methyl-1,3-benzoxazole

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Computed Properties

IUPAC Name:	2-methyl-1,3-benzoxazole
Description:	2-Methylbenzoxazole (CAS# 95-21-6) is a useful research chemical.
Molecular Weight:	133.15
Molecular Formula:	C8H7NO
Canonical SMILES:	CC1=NC2=CC=CC=C2O1
InChI:	InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChI Key:	DQSHFKPKFISSNM-UHFFFAOYSA-N
Boiling Point:	200-201 ℃
Melting Point:	41861 ℃
Flash Point:	75°C
Purity:	99 %
Density:	1.121 g/cm³
Solubility:	Insoluble in water
Appearance:	Clear colourless to yellow liquid
Storage:	Refrigerator
MDL:	MFCD00005771
LogP:	2.13620
Refractive Index:	1.548
Stability:	Stable under normal temperatures and pressures. Light sensitive.

Publication Number	Title	Priority Date
CN-113087673-A	Preparation method of alkyl/alkenyl substituted nitrogen-containing heterocyclic compound	20210407
US-11033516-B1	Combination therapies with disulfiram	20200918
WO-2021198375-A1	Polymer	20200331
US-2021292837-A1	Analyte detection	20200319
WO-2021188308-A1	Analyte detection	20200319

PMID	Publication Date	Title	Journal
23031594	20121101	Hydrolytic instability of the important orexin 1 receptor antagonist SB-334867: possible confounding effects on in vivo and in vitro studies	Bioorganic & medicinal chemistry letters
22065724	20111001	2-(1,3-Benzoxazol-2-yl)-1-phenyl-ethenyl benzoate	Acta crystallographica. Section E, Structure reports online
21478014	20110515	Diaryl urea analogues of SB-334867 as orexin-1 receptor antagonists	Bioorganic & medicinal chemistry letters
21210064	20110221	Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides	Dalton transactions (Cambridge, England : 2003)
20047796	20100515	Oxidation products of sulfamethoxazole in ozonated secondary effluent	Journal of hazardous materials

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5,7-Dichloro-2-methylbenzoxazole
[1268154-07-9]
2-Amino-7-methylbenzoxazole
[154327-24-9]
4-Fluoro-2(3H)-benzothiazolethione
[221347-71-3]
5-Fluorobenzoxazole

Oxazole/Thiazole

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1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[3973-08-8]
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[16188-30-0]
4-Thiazolemethanamine
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[19749-93-0]
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[132089-38-4]
Ethyl 2-(3,5-dichlorophenyl)thiazole-4-carboxylate

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GHS Hazard Statement:	H226 (66.92%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.052763847
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	133.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2