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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
SD 202
1,2-Benzisothiazol-3(2H)-one
Nuosept 495
Nipacide BIT 20
Nuosept 491
Nipacide BIT
Canguard BIT
Nuosept 485
SD 202 (bactericide)
Benzo[d]isothiazol-3(2H)-one
Denicide BIT 20N
Acticide BIT
Benzoisothiazol-3-one
Bioban BIT 20DPG
Canguard BIT 20DPG
Proxel Ultra 5
Parmetol D 11
Canguard Ultra BIT 20LE
Koralone B 119
2,3-Dihydrobenzisothiazol-3-one
Benzisothiazolin-3-one
GXL
Preventol BIT 20D
Troysan 1050
Acticide BW 20
BIT 20
Nipacide BIT 10W
BIT 10W
Proxel XL
AQ
AQ (antibacterial)
Proxel GXL(S)
Canguard BIT 20AS-E
Acticide B 20N
Bioban Ultra Bit
Rocima 640
Proxel LV
Proxel AQ
Benzisothiazolinone
Mergal 753
Cation BIT 20
1,2-benzothiazoline-3-one
1,2-benzothiazolin-3-one
Acticide B 20
B 20
Bioban Ultra BIT 20
Microcave BIT
Nuosept BIT Technical
Promex 20D
Colipa P 96
BIT 20LE
Proxel K
2,3-Dihydro-1,2-benzothiazol-3-one
Proxel XL-II
Proxel XL 11
Biox P 520W
Nuosept 498G
P 520W
BIT 521
BIT 665
XL 2
Acticide BIT 20N
Preventol BIT 20N
AZVIII 40A
Nipacide BIT 40
Lamfix SK
1,2-Benzisothiazolin-3-one
1,2-Benzisothiazolone
3-Hydroxy-1,2-benzisothiazole
Proxel PL
Proxel Press Paste
Proxel XL 2
Proxel AB
Proxel GXL
Topcide 600
San-aibac AP
Proxel BDN
Proxel BD 20
1,2-Benzoisothiazol-3-one
XBINX
Proxel BD
Benzisothiazolone
Proxel CF
1,2-Benzisothiazol-3-one
Proxel TN
Bestcide 200K
Parmetol B 70
BIT
Proxel LV-S
Proxel Press Paste D
Apizas AP-DS
Proxel HL 2
Benzocil
Denicide BIT
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0018999999999996 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.28480000000002 | RDKit |
