2-Methylbenzoxazole - CAS 95-21-6

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

Technical Data

Safety and Hazards

Patents

Literatures

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 °C
Melting Point:	41861 °C
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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Related Functional Groups

Benzoxazole/Benzothiazole

[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[313402-37-8]
5-(1,3-Benzothiazol-2-yl)-2-methylaniline
[20712-11-2]
6-Nitrobenzo[c]isothiazole
[1215553-99-3]
4-(1,3-Benzothiazol-2-yl)-2-methylaniline hydrochloride
[50710-33-3]
5,7-Dichloro-2-(chloromethyl)benzoxazole
[19654-14-9]
2-(3-Bromophenyl)benzothiazole

Oxazole/Thiazole

[1018165-66-6]
2-[(5-(2-Furyl)isoxazol-3-yl)methoxy]acetic acid
[13610-81-6]
(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde
[117043-86-4]
4-(Aminomethyl)thiazole Hydrochloride
[937598-16-8]
Ethyl 2-[(4-acetylphenyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
[885681-46-9]
Ethyl [2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetate
[19749-93-0]
Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate

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