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Home> Hot Product Listed T   > T6793052
777-44-6 structure

T6793052

Iupac Name:3-(trifluoromethyl)benzenesulfonyl chloride
CAS No.:777-44-6
Molecular Weight:244.612
Molecular Formula:C21H15N5O2S2 (isomer)
Names and Identifiers
Synonyms

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-3-[(1,3-thiazol-4-yl)methyl]urea MCULE-2376987861 MOLPORT-009-350-151 Z827683256 ZINC58214773

Inchi
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChkey
ONCAZCNPWWQQMW-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)(F)F
Properties
Refractive Index
1.4847-1.4867
HS Code
2904909090
Safety and Handling
Risk Statements
R34
Safety Statements
S25;S36/37/39;S45
HazardClass
8
PackingGroup
II
Transport
UN 3265 8/PG 2
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:244.612g/mol
  • Molecular Formula:C21H15N5O2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:243.957
  • Monoisotopic Mass:243.957
  • Complexity:293
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:42.5A^2
  • Heavy Atom Count:14
  • 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: AAADcYBgMYBEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQQAAAAADACAWBAwAYAAAAKA AiBCAHBCAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAgAAAAAAAAAEAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-25-83453275
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