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Home> Hot Product Listed P   > Propanedioic acid, [1-cyclohexylidene-2-[(methylphenyl)sulfinyl]ethyl]-,dimethyl ester
131860-33-8 structure

Propanedioic acid, [1-cyclohexylidene-2-[(methylphenyl)sulfinyl]ethyl]-,dimethyl ester

Iupac Name:methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CAS No.:131860-33-8
Molecular Weight:403.39
Molecular Formula:C25H21NO7 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
InChkey
WFDXOXNFNRHQEC-GHRIWEEISA-N
Canonical Smiles
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
Isomers Smiles
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
Properties
Melting Point
118-119°
Refractive Index
1.626
Safety and Handling
Risk Statements
23-50/53
Safety Statements
22-45-60-61
PackingGroup
III
Transport
UN 2811
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 3

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

Danger

Hazard statement(s)

H331 Toxic if inhaled

H410 Very toxic to aquatic life with long lasting effects

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.

P311 Call a POISON CENTER/doctor/\u2026

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

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:403.39g/mol
  • Molecular Formula:C25H21NO7
  • Compound Is Canonicalized:True
  • Exact Mass:403.117
  • Monoisotopic Mass:403.117
  • Complexity:646
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAAAAAADAShmgY3npYIFAC4 BiDzbACiiCkxIqAJ2CE+bNiMrzLEfVqOPCivwB9IqK/KyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
  • Tel:86-21-33758180
  • Fax:86-21-51685790
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