6-Nitro-2-benzothiazolinone

CAT: 0024-sc-233632Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-233632Size:1 g

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CAS Number

28620-12-4

Chemical Information

2(3H)-Benzothiazolone, 6-nitro-

CAS Number	28620-12-4
PubChem CID	641571
IUPAC Name	6-nitro-3H-1,3-benzothiazol-2-one
Molecular Formula	C7H4N2O3S
Molecular Weight	196.19
XLogP	1.6
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	253

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])SC(=O)N2

InChI

InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)

InChIKey

QITPMSSAFSZYOP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28620-12-4

CID: 641571

Formula: C7H4N2O3S

MW: 196.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.19
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	195.99426317
Monoisotopic Mass	195.99426317
Topological Polar Surface Area	100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-233538	6-Bromo-2-benzothiazolinone
sc-256216A	2-Nitro-6-picoline
sc-256216	2-Nitro-6-picoline
sc-478238	6-Nitro-2,2-dimethylchromene
sc-214139	3-Methyl-2-benzothiazolinone hydrazone hydrochloride
sc-214139A	3-Methyl-2-benzothiazolinone hydrazone hydrochloride
sc-506582	2-Nitro-6- (trifluoromethyl) benzonitrile
sc-233633	6-Nitro-2,3-dihydroxyquinoxaline
sc-335159	2-Chloro-6-nitro aniline
sc-232910	4-Nitro-2,6-diphenylphenol

Catalog	Name
OR322239-01	6-Nitro-2-benzothiazolinone
HY-W016215-01	5-Chloro-2-benzothiazolinone
FM35246-01	3-Methyl-2-benzothiazolinone hydrazone
162181	6-Nitro-2,2-dimethylchromene
TRC-H953890-5G	3-Methyl-2-benzothiazolinone Hydrazone Hydrochloride
MBS6059553-01	6-Nitroindazole (6-Nitro-1(2)H-indazole, 6-Nitro-1H-indazole)
N2592-60	6-Nitroindazole (6-Nitro-1 (2) H-indazole, 6-Nitro-1H-indazole)
PAA54193	6-Nitro-benzooxazole-2-thiol
TRC-N758655-1G	2-Nitro-6-(phenylmethoxy)benzenamine
PC501111	2-Nitro-6- (trifluoromethyl) benzaldehyde