AG000MIN

1246471-39-5 | 2(3H)-Benzoxazolethione, 4-methoxy-

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CAS Number	1246471-39-5
Catalog Number	AG000MIN(AGN-PC-0HP348)
Chemical Name	2(3H)-Benzoxazolethione, 4-methoxy-
IUPAC Name	4-methoxy-3H-1,3-benzoxazole-2-thione
InChI	InChI=1S/C8H7NO2S/c1-10-5-3-2-4-6-7(5)9-8(12)11-6/h2-4H,1H3,(H,9,12)
InChI Key	KNQYHNDFKVAMEI-UHFFFAOYSA-N
MDL Number	MFCD17171374
Molecular Formula	C8H7NO2S
Molecular Weight	181.2117
SMILES	S=C1OC2=CC=CC(OC)=C2N1
Synonyms	4-Methoxybenzo[d]oxazole-2(3H)-thione, 1246471-39-5, 4-Methoxybenzo[d]oxazole-2-thiol, 4-methoxy-1,3-benzoxazole-2(3H)-thione, SCHEMBL859999, SCHEMBL10012992, CTK8E1806, DTXSID70737891, 4-methoxy-1,3-benzoxazole-2-thiol, 6195AJ, MFCD28805043, ZINC90554931, 2(3H)-Benzoxazolethione, 4-methoxy-, AKOS016012436, AS-48562, SY008688, AJ-128917, DB-062296, TC-307712, FT-0764486, MFCD17171374 (97+%), C8H7NO2S, 1-(4-Propoxybenzoyl)-pyrrolidine-2-carboxylicacid, 5250-02-2, N/A,

Complexity	198
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	181.02g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	181.209g/mol
Monoisotopic Mass	181.02g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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