N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

• ChemBase ID: 156483
• Molecular Formular: C13H10Cl2FN5O3S
• Molecular Mass: 406.2196032
• Monoisotopic Mass: 404.98654379
• SMILES: CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc1c(cccc1Cl)Cl)F
• Canonical SMILES: CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3
• InChIKey: QNXAVFXEJCPCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• IUPAC Traditional name: N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• Synonyms: N-(2,6-Dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide; Diclosulam; N-(2,6-二氯苯基)-5-乙氧基-7-氟[1,2,4]三唑[1,5-c]嘧啶-2-磺酰胺; 双氯磺草胺

Database IDs

• CAS Number: 145701-21-9
• MDL Number: MFCD04972567
• PubChem SID: 24860663; 162250621
• PubChem CID: 3081304

CALCULATED PROPERTIES

• Acid pKa: 8.762826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.760803
• LogD (pH = 7.4): 3.7447178
• Log P: 3.761013
• Molar Refractivity: 101.2517 cm^3
• Polarizability: 34.57296 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H10Cl2FN5O3S

DETAILS

Sigma Aldrich - 33968

Legal Information
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