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C17H16ClF3O6SCAS 335104-84-2440.81 g/mol

SOOOOOClOFFF
Alkyl halideAryl halideEtherKetoneSulfone

Properties

Molecular formula
C17H16ClF3O6S
Molar mass
440.81 g/mol
Exact mass
440.0308 Da
Density
1.56 g/mL (at 20 °C)
Melting point
123 °C
pKa
3.2
logP
2.94Crippen estimate
Polar surface area
94.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI, index 606-149-00-3), via PubChem.

Precautionary statements

P203, P260, P261, P272, P273, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number
335104-84-2
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIKey
IUQAXCIUEPFPSF-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • 1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-
  • 2-[2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione
  • BAY 747
  • Bayer AE 0172747
  • AE 0172747
  • Huanhuangtong

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Similar compounds

Tanimoto similarity of circular fingerprints over the whole catalogue.

Elsewhere