({[dichloro(fluoro)methyl]sulfanyl}(4-methylphenyl)sulfamoyl)dimethylamine

• ChemBase ID: 157208
• Molecular Formular: C10H13Cl2FN2O2S2
• Molecular Mass: 347.2568232
• Monoisotopic Mass: 345.97795325
• SMILES: Cc1ccc(cc1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F
• InChI: InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
• InChIKey: HYVWIQDYBVKITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[dichloro(fluoro)methyl]sulfanyl}(4-methylphenyl)sulfamoyl)dimethylamine
• IUPAC Traditional name: tolyfluanide
• Synonyms: Tolylfluanid; 甲苯氟磺胺

Database IDs

• CAS Number: 731-27-1
• EC Number: 211-986-9
• MDL Number: MFCD00055477
• Beilstein Number: 2949607
• PubChem SID: 24869258; 162251345; 24899153
• PubChem CID: 12898
• Color Index Number: 45430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7343943
• LogD (pH = 7.4): 3.7343948
• Log P: 3.7343948
• Molar Refractivity: 78.7893 cm^3
• Polarizability: 31.127575 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WO6560000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26-36/37/38-43-48/23-50
• Safety Statements: 28-36/37/39-45-61-63
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H330-H335-H372-H400
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C10H13Cl2FN2O2S2

DETAILS

Sigma Aldrich - 32060

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

Sigma Aldrich - 45690

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