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Home> Hot Product Listed 3   > 3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
42874-03-3 structure

3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

Iupac Name:2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
CAS No.:42874-03-3
Molecular Weight:361.70035
Molecular Formula:C14H10N2O2S (isomer)
Names and Identifiers
Synonyms

3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1h-pyrazol-4-yl]prop-2-enoic acid AC1N67CC AKOS030696303 MCULE-5660980894 Z56787194

Inchi
InChI=1/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
InChkey
OQMBBFQZGJFLBU-UHFFFAOYSA-N
Canonical Smiles
CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
Properties
Melting Point
83-84℃
Refractive Index
1.536
Safety and Handling
Risk Statements
R11
Safety Statements
60-61-62
PackingGroup
III
Transport
UN 1145 3/PG 2
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

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:361.70035g/mol
  • Molecular Formula:C14H10N2O2S
  • XLogP3-AA:4.7
  • Exact Mass:361.03287
  • Monoisotopic Mass:361.03287
  • Complexity:432
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:64.3
  • Heavy Atom Count:24
  • 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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