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S-(4-benzoylphenyl) benzenecarbothioate structure
S-(4-benzoylphenyl) benzenecarbothioate structure

S-(4-benzoylphenyl) benzenecarbothioate

Iupac Name:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CAS No.:158681-13-1
Molecular Weight:500.24800
1. Names and Identifiers
1.1 Name
S-(4-benzoylphenyl) benzenecarbothioate
1.2 Synonyms

Benzenecarbothioic acid,S-(4-benzoylphenyl) ester

1.3 CAS No.
158681-13-1
1.4 CID
104849
1.5 Molecular Formula
C17H16O (isomer)
1.6 Inchi
InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H
1.7 InChkey
REOYOKXLUFHOBV-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl
1.9 Isomers Smiles
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl
2. Properties
2.1 Melting Point
230-240ºC
2.2 Refractive Index
1.668
3. Safety and Handling
3.1 Risk Statements
25-36
3.2 Safety Statements
26-45
3.3 Transport
UN 2811 6.1 / PGIII
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic 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+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:500.24800g/mol
  • Molecular Formula:C17H16O
  • Compound Is Canonicalized:True
  • Exact Mass:462.078
  • Monoisotopic Mass:462.078
  • Complexity:583
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIYAAAADArBniQywJJqAACq AyVyVACSBCAnBwAauCGoZtgIYPLB19HEpQhgiADIyQcciMCOBABAAACAABAIAIAAAQAAIAAAAAAA AA==
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