2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide

HCID 4447355
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Basic information

CAS
102362-98-1
Standard SMILES
CC1(C)NS(=O)(=O)c2ccccc21
InChIKey
XHTPPQBDONGRAF-UHFFFAOYSA-N
Molecular formula
C9H11NO2S
Average molar mass
197.26 g/mol
Monoisotopic mass
197.05104959

Names & identifiers

Preferred name
2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide
IUPAC
3,3-dimethyl-2H-1,2-benzothiazole 1,1-dioxide
English name
2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide
Molecular formula
C9H11NO2S
Molecular weight
197.25

Names & synonyms

102362-98-12,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxideDTXSID90403400RefChem:244798DTXCID203542543,3-dimethyl-2H-1,2-benzothiazole 1,1-dioxide3,3-Dimethyl-2,3-dihydrobenzo[d]isothiazole 1,1-dioxideMFCD002100431,2-Benzisothiazole, 2,3-dihydro-3,3-dimethyl-, 1,1-dioxideBP-107083,3-Dimethyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxidestarbld0019127
Show more names
3,3-DIMETHYL-2,3-DIHYDRO-1,2-BENZISOTHIAZOLE 1,1-DIOXIDE2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide >=97.0%
SCHEMBL448460SCHEMBL3852330AKOS0221795953,3-dimethyl-2,3-dihydro-1,2-benzoiPS-20887D786663,3-dimethyl-2,3-dihydro-1,2-benzothiazole-1,1-dione3,3-dimethyl-2,3-dihydro-1,2-benzoisothiazole 1,1-dioxide

Database identifiers

CAS
102362-98-1
PubChem CID
4447355
DTXSID
DTXSID90403400

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
54.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
13

Physicochemical properties

Melting point
101 · 101-107 °C
Boiling point
316.9 · 316.9±45.0 °C(Predicted)
Density
1.236 · 1.236±0.06 g/cm3(Predicted)
pka
11.33 · 11.33±0.40(Predicted)
BRN
163990 · 163990
InChI
InChI=1S/C9H11NO2S/c1-9(2)7-5-3-4-6-8(7)13(11,12)10-9/h3-6,10H,1-2H3

Safety & regulation

Safety data

wgk
3
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers11 total

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
南京药石科技股份有限公司4000255188 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

13 records
New reaction record

Compound notes

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