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1,2-Benzoisothiazol-3-one
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
Identifiers
CAS Registry Number
2634-33-5
SMILES
Oc1nsc2ccccc12
InChI Key
DMSMPAJRVJJAGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Names and Synonyms
- 1,2-Benzoisothiazol-3-one Synonym
- XBINX Synonym
- Proxel BD Synonym
- 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
- 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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.19 g/mol | CAS Common Chemistry |
| 151.18999999999997 g/mol | RDKit | |
| 153.076 g/mol | chempirical lib | |
| 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.0018999999999996 | RDKit |
| 2.0019 | RDKit | |
| Molar Refractivity | 41.28480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C7H5NOS.
