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Butanoic acid,4-[[5-[4-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]phenoxy]-2-hydroxy-3-([2,2':6',2''-terpyridin]-4'-yloxy)phenyl]amino]-4-oxo- structure
Butanoic acid,4-[[5-[4-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]phenoxy]-2-hydroxy-3-([2,2':6',2''-terpyridin]-4'-yloxy)phenyl]amino]-4-oxo- structure

Butanoic acid,4-[[5-[4-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]phenoxy]-2-hydroxy-3-([2,2':6',2''-terpyridin]-4'-yloxy)phenyl]amino]-4-oxo-

Iupac Name:2-(3,4-dimethoxyphenyl)acetic acid
CAS No.:93-40-3
Molecular Weight:196.19988
1. Names and Identifiers
1.1 Name
Butanoic acid,4-[[5-[4-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]phenoxy]-2-hydroxy-3-([2,2':6',2''-terpyridin]-4'-yloxy)phenyl]amino]-4-oxo-
1.2 CAS No.
93-40-3
1.3 CID
7139
1.4 Molecular Formula
C20H42O2SI2 (isomer)
1.5 Inchi
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
1.6 InChkey
WUAXWQRULBZETB-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=C(C=C1)CC(=O)O)OC
1.8 Isomers Smiles
COC1=C(C=C(C=C1)CC(=O)O)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
96-99℃
3.2 Refractive Index
1.5430 (estimate)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:196.19988g/mol
  • Molecular Formula:C20H42O2SI2
  • XLogP3-AA:1
  • Exact Mass:196.073559
  • Monoisotopic Mass:196.073559
  • Complexity:193
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:55.8
  • 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
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