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3H-Pyrazol-3-one,4,4'-[1-(4-hydroxyphenyl)-2-propenylidene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl- structure
3H-Pyrazol-3-one,4,4'-[1-(4-hydroxyphenyl)-2-propenylidene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl- structure

3H-Pyrazol-3-one,4,4'-[1-(4-hydroxyphenyl)-2-propenylidene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl-

CAS No.:593-85-1
Molecular Weight:180.16578
1. Names and Identifiers
1.1 Name
3H-Pyrazol-3-one,4,4'-[1-(4-hydroxyphenyl)-2-propenylidene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl-
1.2 CAS No.
593-85-1
1.3 CID
11650
1.4 Molecular Formula
C16H15N3O3S2 (isomer)
1.5 Inchi
InChI=1S/2CH5N3.CH2O3/c3*2-1(3)4/h2*(H5,2,3,4);(H2,2,3,4)
1.6 InChkey
STIAPHVBRDNOAJ-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=N)(N)N.C(=N)(N)N.C(=O)(O)O
1.8 Isomers Smiles
C(=N)(N)N.C(=N)(N)N.C(=O)(O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
267-270°C (dec.)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
26-36-22
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:180.16578g/mol
  • Molecular Formula:C16H15N3O3S2
  • Exact Mass:180.097088
  • Monoisotopic Mass:180.097088
  • Complexity:52.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:209
  • Heavy Atom Count:12
  • 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:3
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