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Home> Hot Product Listed T   > T6494786
220991-20-8 structure

T6494786

Iupac Name:2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
CAS No.:220991-20-8
Molecular Weight:293.722
Molecular Formula:C16H19N5O2S (isomer)
Names and Identifiers
Synonyms

AB01321213-02 AKOS009093057 MCULE-5808805854 MOLPORT-009-146-179 n-[3-(cyclohexyloxy)propyl]-2-methylpropanamide Z192331192 ZINC40476631

Inchi
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
InChkey
KHPKQFYUPIUARC-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
Properties
Melting Point
139-141°C
Vapour
5.68E-07mmHg at 25°C
Refractive Index
1.628
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

Computational chemical data
  • Molecular Weight:293.722g/mol
  • Molecular Formula:C16H19N5O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:293.062
  • Monoisotopic Mass:293.062
  • Complexity:342
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByMQAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIQCAAADAqBmCgyyILAAgCI AiTSSACCAAAhBwAIiAEAZogIIHLBl5HEYAhk0AHIyAe8yPCOCAACAAACABAQAAQAAAQAIAAAAAAA AA==
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