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Home> Hot Product Listed 1   > 10T-0287
60-80-0 structure

10T-0287

Iupac Name:1,5-dimethyl-2-phenylpyrazol-3-one
CAS No.:60-80-0
Molecular Weight:188.23
Molecular Formula:C24H19N3O (isomer)
Names and Identifiers
Synonyms

2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole AKOS005076436 MOLPORT-002-852-507 ZINC4036524

Inchi
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChkey
VEQOALNAAJBPNY-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=O)N(N1C)C2=CC=CC=C2
Properties
Melting Point
109-113℃
Refractive Index
1.553
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S37/39
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 3249
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
[Confidential] 2007
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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:188.23g/mol
  • Molecular Formula:C24H19N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:188.095
  • Monoisotopic Mass:188.095
  • Complexity:267
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.6A^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: AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAIAAAACAiBkAQywIIAAACI ACVSUACCBAAhAgAaiAAIZMgIICLAkZGEIAhghADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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