AG00C6A0

39835-28-4 | 5-Nitro-1,2-benzisoxazole

AG00C6A0

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CAS Number	39835-28-4
Catalog Number	AG00C6A0(AGN-PC-0JMSL8)
Chemical Name	5-Nitro-1,2-benzisoxazole
IUPAC Name	5-nitro-1,2-benzoxazole
InChI	InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H
InChI Key	TWOYWCWKYDYTIP-UHFFFAOYSA-N
MDL Number	MFCD06659648
Molecular Formula	C7H4N2O3
Molecular Weight	164.1183
SMILES	C1=C([N+]([O-])=O)C=CC2=C1C=NO2
Synonyms	5-Nitro-1,2-benzisoxazole, 39835-28-4, 5-Nitrobenzisoxazole, 5-nitro-1,2-benzoxazole, 5-NITROBENZO[D]ISOXAZOLE, 5-Nitro-benzo[d]isoxazole, C7H4N2O3, MFCD06659648, AK-30349, 5-Nitroindoxazene, 5-nitro benzisoxazole, benzisoxazole, 5-nitro, AC1L3L0C, CHEMBL313378, SCHEMBL4075158, CTK1C3951, DTXSID00192898, TWOYWCWKYDYTIP-UHFFFAOYSA-N, KS-00000F7V, ZINC6094227, ANW-50800, BBL102789, FCH853216, STL556596, AKOS006292614, AB26014, CS-W022419, GS-4282, RP22676, ACM39835284, AC-27284, AJ-55778, BR-30349, CJ-12910, AB0024693, AX8104961, DB-069882, ST2412114, TR-015899, 4CH-006688, FT-0649738, W6014, S-6960, J-517852, 1,2-Benzisoxazole, 5-nitro-, CID142385,

Complexity	192
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	164.022g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	164.12g/mol
Monoisotopic Mass	164.022g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	71.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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