6-Methylbenzoxazole-2(3H)-thione - CAS 23417-29-0

Catalog:	BB018047
Product Name:	6-Methylbenzoxazole-2(3H)-thione
CAS:	23417-29-0
Synonyms:	6-methyl-3H-1,3-benzoxazole-2-thione; 6-methyl-3H-1,3-benzoxazole-2-thione

Technical Data

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Computed Properties

IUPAC Name:	6-methyl-3H-1,3-benzoxazole-2-thione
Description:	6-Methylbenzoxazole-2(3H)-thione (CAS# 23417-29-0) is a useful research chemical.
Molecular Weight:	165.21
Molecular Formula:	C8H7NOS
Canonical SMILES:	CC1=CC2=C(C=C1)NC(=S)O2
InChI:	InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
InChI Key:	NUMDWMDMUXZMHA-UHFFFAOYSA-N
Boiling Point:	270.5 °C at 760 mmHg
Density:	1.34 g/cm³
MDL:	MFCD00087075
LogP:	2.79880

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
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