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Home> Hot Product Listed M   > MOLPORT-004-053-283
66648-43-9 structure

MOLPORT-004-053-283

Iupac Name:(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CAS No.:66648-43-9
Molecular Weight:313
Molecular Formula:C18H18F2N2O3S (isomer)
Names and Identifiers
Synonyms

2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-n-(1-phenylethyl)acetamide AC1N8MUM MCULE-7905330656 n-(1-phenylethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide Z20122996

Inchi
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
InChkey
NPNNKDMSXVRADT-WEVVVXLNSA-N
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
Isomers Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O
Properties
Refractive Index
1.636
Safety and Handling
Risk Statements
50
Safety Statements
61
Transport
UN 3077 9 / PGIII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 66648-43-9 EC: MOLPORT-004-053-283 ·ECHA C&L Inventory for CAS: CAS: 66648-43-9 EC: MOLPORT-004-053-283
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:313g/mol
  • Molecular Formula:C18H18F2N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:313.131
  • Monoisotopic Mass:313.131
  • Complexity:391
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:78.8A^2
  • Heavy Atom Count:23
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADATBmAYyBoLABgCI AiFSEACCCAAgIAAIiIAOiMgNJiKGsRuEcCMk1hGLuYeQwJAOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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