5-Methylbenzoxazole-2(3H)-thione - CAS 22876-22-8

Catalog:	BB017790
Product Name:	5-Methylbenzoxazole-2(3H)-thione
CAS:	22876-22-8
Synonyms:	5-methyl-3H-1,3-benzoxazole-2-thione; 5-methyl-3H-1,3-benzoxazole-2-thione

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-3H-1,3-benzoxazole-2-thione
Description:	5-Methylbenzoxazole-2(3H)-thione (CAS# 22876-22-8) is a useful research chemical.
Molecular Weight:	165.21
Molecular Formula:	C8H7NOS
Canonical SMILES:	CC1=CC2=C(C=C1)OC(=S)N2
InChI:	InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
InChI Key:	SSWZUOXLFTXIEZ-UHFFFAOYSA-N
Boiling Point:	260.9 °C at 760 mmHg
Density:	1.34 g/cm³
Appearance:	Solid
MDL:	MFCD00052492
LogP:	2.79880

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GHS Hazard Statement:	H319 (97.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.02483502
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.02483502
Rotatable Bond Count:	0
Topological Polar Surface Area:	53.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1