5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole

• ChemBase ID: 157951
• Molecular Formular: C15H12F3NO4S
• Molecular Mass: 359.3202896
• Monoisotopic Mass: 359.04391353
• SMILES: CS(=O)(=O)c1cc(ccc1C(=O)c1cnoc1C1CC1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1
• InChI: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
• InChIKey: OYIKARCXOQLFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole
• IUPAC Traditional name: isoxaflutole
• Synonyms: 5-Cyclopropyl-4-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]isoxazole; Isoxaflutole; 5-环丙基-4-[2-(甲磺酰)-4-(三氟甲基)苯甲酰]异噁唑; 异噁氟草

Database IDs

• CAS Number: 141112-29-0
• MDL Number: MFCD03095707
• Beilstein Number: 8344543
• PubChem SID: 162252087; 24870170
• PubChem CID: 84098

CALCULATED PROPERTIES

• Acid pKa: 19.596827
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1386316
• LogD (pH = 7.4): 2.1386318
• Log P: 2.1386318
• Molar Refractivity: 80.3959 cm^3
• Polarizability: 30.0145 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >130 °C; >266 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H361d-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H12F3NO4S

DETAILS

Sigma Aldrich - 46437

Legal Information
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