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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 Mass:
151.19 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)
Key Properties
Melting Point
157-158 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.19 g/mol | CAS Common Chemistry |
| 151.18999999999997 g/mol | RDKit | |
| 151.00918478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzisothiazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1NSC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | 1,2-Benzisothiazol-3(2H)-one | CAS Common Chemistry |
| Benzisothiazolinone | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.0018999999999996 | RDKit |
| Molar Refractivity | 41.28480000000002 | RDKit |
