AG003MK1

439607-87-1 | 5-BROMOBENZO[D]OXAZOLE-2-THIOL

AG003MK1

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CAS Number	439607-87-1
Catalog Number	AG003MK1(AGN-PC-0WAB8A)
Chemical Name	5-BROMOBENZO[D]OXAZOLE-2-THIOL
IUPAC Name	5-bromo-3H-1,3-benzoxazole-2-thione
InChI	InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChI Key	YFFBNUPHVZYFQL-UHFFFAOYSA-N
MDL Number	MFCD08447020
Molecular Formula	C7H4BrNOS
Molecular Weight	230.0818
SMILES	S=C1OC2=CC=C(Br)C=C2N1
Synonyms	5-BROMOBENZO[D]OXAZOLE-2-THIOL, 439607-87-1, 5-Bromobenzo[d]oxazole-2(3H)-thione, 5-Bromobenzoxazole-2-thiol, 5-Bromo-2-mercaptobenzoxazole, 5-bromo-1,3-benzoxazole-2-thiol, MFCD08447020, ACMC-20am5b, SCHEMBL1822085, CTK4I7897, DTXSID50442794, 5-Bromo-2(3H)-benzoxazolethione, 5-Bromobenzoxazole-2(3H)-thione, YFFBNUPHVZYFQL-UHFFFAOYSA-N, 5-Bromo-2-mercaptobenzo[d]oxazole, 5-Bromobenzoxazole-2-thiol, 97%, ACT08236, ZINC39123356, AKOS011655122, AKOS016371337, AKOS022470362, EK-0718, MCULE-7386624844, KS-00000F33, 5-Bromo-1,3-benzoxazole-2(3H)-thione, AK142820, SY113276, AB0051725, RT-010252, CS-0041844, MFCD22556198 (97%), A-8088, 5-bromo-3H-benzooxazole-2-thione, CID10633197,

Complexity	187
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	228.92g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	230.079g/mol
Monoisotopic Mass	228.92g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	53.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number