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Home> Hot Product Listed 2   > 2-cyano-3-[4-(difluoromethoxy)phenyl]-n-(3-methoxypropyl)prop-2-enamide
125971-94-0 structure

2-cyano-3-[4-(difluoromethoxy)phenyl]-n-(3-methoxypropyl)prop-2-enamide

Iupac Name:tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CAS No.:125971-94-0
Molecular Weight:269.341
Molecular Formula:C12H9CLS (isomer)
Names and Identifiers
Synonyms

AC1MPID2 MCULE-4375283179 Z44346898

Inchi
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
InChkey
DPNRMEJBKMQHMC-GHMZBOCLSA-N
Canonical Smiles
CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CC#N)C
Isomers Smiles
CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CC#N)C
Properties
Melting Point
65-70℃
Vapour
1.73E-05mmHg at 25°C
Refractive Index
1.439
HS Code
29329990
Safety and Handling
Safety Statements
S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:269.341g/mol
  • Molecular Formula:C12H9CLS
  • Compound Is Canonicalized:True
  • Exact Mass:269.163
  • Monoisotopic Mass:269.163
  • Complexity:375
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:68.6A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:2
  • 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: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAAAAAADFShgAICCAAABAAY BACQCAAAAAAAAAAAAAEAAAAQgBYAAAAiAAAFIAAEAAmI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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