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Benzisothiazolinone
CAS: 2634-33-5 | C7H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2634-33-5
Molecular Formula:
C7H5NOS
Molecular Weight:
151.18999999999997 g/mol
Names and Synonyms:
Benzisothiazolinone
Synonym
SD 202
Synonym
1,2-Benzisothiazol-3(2H)-one
Synonym
Nuosept 495
Synonym
Nipacide BIT 20
Synonym
Nuosept 491
Synonym
Nipacide BIT
Synonym
Canguard BIT
Synonym
Nuosept 485
Synonym
SD 202 (bactericide)
Synonym
Benzo[d]isothiazol-3(2H)-one
Synonym
Denicide BIT 20N
Synonym
Acticide BIT
Synonym
Benzoisothiazol-3-one
Synonym
Bioban BIT 20DPG
Synonym
Canguard BIT 20DPG
Synonym
Proxel Ultra 5
Synonym
Parmetol D 11
Synonym
Canguard Ultra BIT 20LE
Synonym
Koralone B 119
Synonym
2,3-Dihydrobenzisothiazol-3-one
Synonym
Benzisothiazolin-3-one
Synonym
GXL
Synonym
Preventol BIT 20D
Synonym
Troysan 1050
Synonym
Acticide BW 20
Synonym
BIT 20
Synonym
Nipacide BIT 10W
Synonym
BIT 10W
Synonym
Proxel XL
Synonym
AQ
Synonym
AQ (antibacterial)
Synonym
Proxel GXL(S)
Synonym
Canguard BIT 20AS-E
Synonym
Acticide B 20N
Synonym
Bioban Ultra Bit
Synonym
Rocima 640
Synonym
Proxel LV
Synonym
Proxel AQ
Synonym
Benzisothiazolinone
Synonym
Mergal 753
Synonym
Cation BIT 20
Synonym
1,2-benzothiazoline-3-one
Synonym
1,2-benzothiazolin-3-one
Synonym
Acticide B 20
Synonym
B 20
Synonym
Bioban Ultra BIT 20
Synonym
Microcave BIT
Synonym
Nuosept BIT Technical
Synonym
Promex 20D
Synonym
Colipa P 96
Synonym
BIT 20LE
Synonym
Proxel K
Synonym
2,3-Dihydro-1,2-benzothiazol-3-one
Synonym
Proxel XL-II
Synonym
Proxel XL 11
Synonym
Biox P 520W
Synonym
Nuosept 498G
Synonym
P 520W
Synonym
BIT 521
Synonym
BIT 665
Synonym
XL 2
Synonym
Acticide BIT 20N
Synonym
Preventol BIT 20N
Synonym
AZVIII 40A
Synonym
Nipacide BIT 40
Synonym
Lamfix SK
Synonym
1,2-Benzisothiazolin-3-one
Synonym
1,2-Benzisothiazolone
Synonym
3-Hydroxy-1,2-benzisothiazole
Synonym
Proxel PL
Synonym
Proxel Press Paste
Synonym
Proxel XL 2
Synonym
Proxel AB
Synonym
Proxel GXL
Synonym
Topcide 600
Synonym
San-aibac AP
Synonym
Proxel BDN
Synonym
Proxel BD 20
Synonym
1,2-Benzoisothiazol-3-one
Synonym
XBINX
Synonym
Proxel BD
Synonym
Benzisothiazolone
Synonym
Proxel CF
Synonym
1,2-Benzisothiazol-3-one
Synonym
Proxel TN
Synonym
Bestcide 200K
Synonym
Parmetol B 70
Synonym
BIT
Synonym
Proxel LV-S
Synonym
Proxel Press Paste D
Synonym
Apizas AP-DS
Synonym
Proxel HL 2
Synonym
Benzocil
Synonym
Denicide BIT
Synonym
Identifiers:
SMILES:
Oc1nsc2ccccc12
InChI:
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 151.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzisothiazolinone None | Legacy Database |
| cas-canonical-smile | O=C1NSC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157-158 °C None | Legacy Database |
| cas-name | 1,2-Benzisothiazol-3(2H)-one None | Legacy Database |
| wikipedia-name | Benzisothiazolinone None | Legacy Database |
| LogP | 2.0018999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 151.18999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 151.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.28480000000002 | RDKit |