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1,2-Benzisothiazol-3(2H)-one,2-heptyl-, 1,1-dioxide structure
1,2-Benzisothiazol-3(2H)-one,2-heptyl-, 1,1-dioxide structure

1,2-Benzisothiazol-3(2H)-one,2-heptyl-, 1,1-dioxide

Iupac Name:(NZ)-N-[1-(4-methylphenyl)ethylidene]hydroxylamine
CAS No.: 2089-33-0
Molecular Weight:149.193
Modify Date.: 2022-02-11 09:15
1. Names and Identifiers
1.1 Name
1,2-Benzisothiazol-3(2H)-one,2-heptyl-, 1,1-dioxide
1.2 Synonyms

1,2-Benzisothiazolin-3-one,2-heptyl-, 1,1-dioxide (5CI) 2-heptyl-1,1-dioxo-1,2-benzothiazol-3-one 2-heptyl-1h-1lambda~6~,2-benzothiazole-1,1,3(2h)-trione AC1L7YUB DTXSID10321955 LP043403 NSC 400076 nsc400076 ZINC1592976

1.3 CAS No.
2089-33-0
1.4 CID
5385523
1.5 Molecular Formula
C20H26ClN3O3S (isomer)
1.6 Inchi
InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)8(2)10-11/h3-6,11H,1-2H3/b10-8-
1.7 InChkey
XAAUYUMBCPRWED-NTMALXAHSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(=NO)C
1.9 Isomers Smiles
CC1=CC=C(C=C1)/C(=N\O)/C
2. Properties
3.1 Melting point
85-87 °C
3.1 Boiling point
°Cat760mmHg
3.1 Refractive index
1.515
3.1 Flash Point
°C
3.1 Vapour pressure
0.00664mmHg at 25°C
3.1 Precise Quality
149.08400
3.1 PSA
32.59000
3.1 logP
2.19320
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 149.193g/mol
  • Molecular Formula: C20H26ClN3O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 149.084063974
  • Monoisotopic Mass: 149.084063974
  • Complexity: 146
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 32.6
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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