2-(Methylthio)-6-nitro-1,3-benzothiazole

HCID 305552
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Basic information

CAS
3621-99-6
Standard SMILES
CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey
UGURRSVQWLYDOY-UHFFFAOYSA-N
Molecular formula
C8H6N2O2S2
Average molar mass
226.3 g/mol
Monoisotopic mass
225.98706943

Names & identifiers

Preferred name
2-(Methylthio)-6-nitro-1,3-benzothiazole
IUPAC
2-methylsulfanyl-6-nitro-1,3-benzothiazole
English name
2-(METHYLTHIO)-6-NITRO-1,3-BENZOTHIAZOLE
Molecular formula
C8H6N2O2S2
Molecular weight
226.28

Names & synonyms

3621-99-62-(methylthio)-6-nitro-1,3-benzothiazole2-(Methylthio)-6-nitrobenzo[d]thiazole2-methylsulfanyl-6-nitro-1,3-benzothiazole2-(methylsulfanyl)-6-nitro-1,3-benzothiazoleMFCD00085141Benzothiazole, 2-(methylthio)-6-nitro-2-methylthio-6-nitrobenzothiazole2-(methylthio)-6-nitrobenzothiazoleBUTTPARK 94\04-95NSC202563Maybridge1_004988
Show more names
2-(Methylsulphanyl)-6-nitro-1,3-benzothiazole, 2-(Methylmercapto)-6-nitro-1,3-benzothiazole
SCHEMBL76961HMS555K16DTXSID60308155UGURRSVQWLYDOY-UHFFFAOYSA-N6-nitro-2-(methylthio)benzothiazoleSBB096985STK387201AKOS002325939

Database identifiers

CAS
3621-99-6
PubChem CID
305552
DTXSID
DTXSID60308155

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
112 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
14

Physicochemical properties

Melting point
134 °C · 134 °C
Boiling point
395.4 · 395.4±34.0 °C(Predicted)
Density
1.51 · 1.51±0.1 g/cm3(Predicted)
pka
-0.95 · -0.95±0.10(Predicted)
CAS DataBase Reference
3621 · 3621-99-6
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

hs_code
2934208090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302+H312+H332-H315-H319-H335
Precautionary statements
P280

Chemistry & industry

Suppliers8 total

上海拓目化工有限公司13391076197 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]

Related reactions

14 records
New reaction record

Compound notes

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