Mesotrione

C₁₄H₁₃NO₇SCAS 104206-82-8339.32 g/mol

Open in Covalent MOL file

Ketone Nitro Sulfone

Properties

Molecular formula: C₁₄H₁₃NO₇S
Molar mass: 339.32 g/mol
Exact mass: 339.0413 Da
Melting point: 157–159 °C
pKa: 3.12 (20 °C)
logP: 1.12Crippen estimate
Polar surface area: 128.5 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 4

Hazards

Warning

H361d Suspected of damaging the unborn childReproductive toxicity
H373 May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 609-064-00-X), via PubChem.

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

104206-82-8

SMILES

CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1

InChIKey

KPUREKXXPHOJQT-UHFFFAOYSA-N

InChI

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

Weigh it out

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

Names and synonyms

7 names

1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-
2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione
ZA 1296
Callisto
Tenacity (herbicide)
Tenacity
Xiaohuangcaotong

Work with Mesotrione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sulcotrione99105-77-865 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-962 % similar Nitisinone104206-65-761 % similar 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-450 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-549 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-449 % similar Tembotrione335104-84-241 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia