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Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Respiratory System Agents
4-Cyano-3-mercapto-2-nitrobenzenesulfonyl chloride structure
4-Cyano-3-mercapto-2-nitrobenzenesulfonyl chloride structure

4-Cyano-3-mercapto-2-nitrobenzenesulfonyl chloride

Iupac Name:1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CAS No.:111406-87-2
Molecular Weight:236.29000
1. Names and Identifiers
1.1 Name
4-Cyano-3-mercapto-2-nitrobenzenesulfonyl chloride
1.2 CAS No.
111406-87-2
1.3 CID
60490
1.4 Molecular Formula
C8H8F3NO3 (isomer)
1.5 Inchi
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
1.6 InChkey
MWLSOWXNZPKENC-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O
1.8 Isomers Smiles
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O
2. 3D Conformer
3. Properties
3.1 Melting Point
157-158°C
3.2 Vapour
7.29E-09mmHg at 25°C
3.3 Refractive Index
1.704
4. Safety and Handling
4.1 Risk Statements
22-36
4.2 Safety Statements
26
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:236.29000g/mol
  • Molecular Formula:C8H8F3NO3
  • Compound Is Canonicalized:True
  • Exact Mass:236.062
  • Monoisotopic Mass:236.062
  • Complexity:275
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:94.8A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgQUCAAADCjBWAQzAcJQAAiM AiBCEACDAIAgCBBoiBgIBIiIICKgkRGEIAhghgIoiAcQgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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