3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-1-[2-(trifluoromethyl)benzenesulfonyl]urea

• ChemBase ID: 157289
• Molecular Formular: C13H9F6N5O4S
• Molecular Mass: 445.2970792
• Monoisotopic Mass: 445.02794411
• SMILES: COc1nc(nc(n1)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F
• InChI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
• InChIKey: KVEQCVKVIFQSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-1-[2-(trifluoromethyl)benzenesulfonyl]urea
• IUPAC Traditional name: 3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-1-[2-(trifluoromethyl)benzenesulfonyl]urea
• Synonyms: BAS 635; N-[(4-Methoxy-6-trifluoromethyl-1,3,5-triazin-2-yl)aminocarbonyl]-2-(trifluoromethyl)benzenesulfonamide; Tritosulfuron; N-[(4-甲氧基-6-三氟甲基-1,3,5-三嗪-2-基)氨基羰基]-2-(三氟甲基)苯磺酰胺; 三氟甲磺隆

Database IDs

• CAS Number: 142469-14-5
• MDL Number: MFCD06798291
• PubChem SID: 24860567; 162251426
• PubChem CID: 11657899

CALCULATED PROPERTIES

• Acid pKa: 3.4682517
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9765248
• LogD (pH = 7.4): 2.936574
• Log P: 4.000878
• Molar Refractivity: 87.3407 cm^3
• Polarizability: 31.320778 Å^3
• Polar Surface Area: 123.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >204 °C; >399.2 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H9F6N5O4S

DETAILS

Sigma Aldrich - 33873

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH