5-Methylbenzoxazole - CAS 10531-78-9

Catalog:	BB001607
Product Name:	5-Methylbenzoxazole
CAS:	10531-78-9
Synonyms:	5-methyl-1,3-benzoxazole

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-1,3-benzoxazole
Description:	5-Methylbenzoxazole (CAS# 10531-78-9) is a useful research chemical.
Molecular Weight:	133.15
Molecular Formula:	C8H7NO
Canonical SMILES:	CC1=CC2=C(C=C1)OC=N2
InChI:	InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3
InChI Key:	UBIAVBGIRDRQLD-UHFFFAOYSA-N
Boiling Point:	96 °C / 15 mmHg
Melting Point:	41-44 °C
Purity:	95 %
Density:	1.149 g/cm³
Appearance:	Crystals
MDL:	MFCD00216938
LogP:	2.13620

Publication Number	Title	Priority Date
CN-112812781-A	Bipiperazine benzoxazole-based liquid crystal compound and preparation method thereof	20210121
CN-111607411-A	Difluoromethoxyl liquid crystal compound containing benzoxazole heterocycle, and synthesis method and application thereof	20200617
EP-3882702-A1	Fluorescent white toners and related methods	20200318
EP-3882703-A1	Fluorescent metallic toners and related methods	20200318
WO-2021114315-A1	Use of heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases	20191214

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GHS Hazard Statement:	H302 (95.45%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, 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