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Home> Hot Product Listed T   > T6535640
56803-37-3 structure

T6535640

CAS No.:56803-37-3
Molecular Weight:382.389381
Molecular Formula:C15H20N4O3S (isomer)
Names and Identifiers
Synonyms

4-{1-phenyl-1h,4h,5h,6h,7h,8h-cyclohepta[c]pyrazole-3-carbonyl}piperazin-2-one MCULE-9338645566 MOLPORT-009-557-956 Z460824898 ZINC40553379

Inchi
InChI=1/C22H23O4P/c1-22(2,3)20-16-10-11-17-21(20)26-27(23,24-18-12-6-4-7-13-18)25-19-14-8-5-9-15-19/h4-17H,1-3H3
Canonical Smiles
CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
Properties
Refractive Index
1.567
Safety and Handling
PackingGroup
III
Transport
3082
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:382.389381g/mol
  • Molecular Formula:C15H20N4O3S
  • XLogP3-AA:6.3
  • Exact Mass:382.133396
  • Monoisotopic Mass:382.133396
  • Complexity:457
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:44.8
  • Heavy Atom Count:27
  • 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
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