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Home> Encyclopedia >   /  Organic Intermediate  /  Organic Intermediates
methyl perfluorotridecanoate structure
methyl perfluorotridecanoate structure

methyl perfluorotridecanoate

Iupac Name:1-methyl-4-(4-methylphenyl)sulfonylbenzene
CAS No.:599-66-6
Molecular Weight:246.32476
1. Names and Identifiers
1.1 Name
methyl perfluorotridecanoate
1.2 Synonyms

185230-63-1 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentacosafluoro-tridecanoic acid methyl ester AC1MCQ92 CTK6I7107 MCVGSSHSKHYZGK-UHFFFAOYSA-N methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate methyl Perfluorotridecanoate mfcd00236621 PC5142D ZINC95682032

1.3 CAS No.
599-66-6
1.4 CID
69030
1.5 Molecular Formula
C14H17NS (isomer)
1.6 Inchi
InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
1.7 InChkey
WEAYCYAIVOIUMG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C
1.9 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C
2. Properties
3.1 Melting Point
156-158℃
3.2 Refractive Index
1.575
3. Safety and Handling
4.1 Safety Statements
22-24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:246.32476g/mol
  • Molecular Formula:C14H17NS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:246.07145086
  • Monoisotopic Mass:246.07145086
  • Complexity:298
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:42.5
  • Heavy Atom Count:17
  • 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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