2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione

• ChemBase ID: 157257
• Molecular Formular: C17H16ClF3O6S
• Molecular Mass: 440.8185496
• Monoisotopic Mass: 440.03082157
• SMILES: CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C1C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C
• 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
• InChIKey: IUQAXCIUEPFPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione
• IUPAC Traditional name: 2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione
• Synonyms: 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione; 2-{2-Chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione; Tembotrione; 2-{2-氯-4-(甲磺酰)-3-[(2,2,2-三氟乙氧基)甲基]苯甲酰基}-1,3-环己二酮; 2-{2-氯-4-甲磺酰基-3-[(2,2,2-三氟乙氧基)甲基]苯甲酰基}环己烷-1,3-二酮

Database IDs

• CAS Number: 335104-84-2
• MDL Number: MFCD11840613
• PubChem SID: 162251394
• PubChem CID: 11556911

CALCULATED PROPERTIES

• Acid pKa: 2.2122433
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5129016
• LogD (pH = 7.4): 0.48621726
• Log P: 2.585055
• Molar Refractivity: 94.875 cm^3
• Polarizability: 36.45339 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H16ClF3O6S

DETAILS

Sigma Aldrich - 32766

Legal Information
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