({[dichloro(fluoro)methyl]sulfanyl}(phenyl)sulfamoyl)dimethylamine

• ChemBase ID: 157761
• Molecular Formular: C9H11Cl2FN2O2S2
• Molecular Mass: 333.2302432
• Monoisotopic Mass: 331.96230318
• SMILES: CN(C)S(=O)(=O)N(c1ccccc1)SC(F)(Cl)Cl
• Canonical SMILES: CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C
• InChI: InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: WURGXGVFSMYFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[dichloro(fluoro)methyl]sulfanyl}(phenyl)sulfamoyl)dimethylamine
• IUPAC Traditional name: dichlofluanid
• Synonyms: Dichlofluanid solution; Dichlofluanid; 抑菌灵 溶液; 抑菌灵

Database IDs

• CAS Number: 1085-98-9
• EC Number: 214-118-7; 200-835-2
• MDL Number: MFCD00078639
• Beilstein Number: 2947992
• PubChem SID: 162251898; 24869462; 24899146; 24868569
• PubChem CID: 14145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2209735
• LogD (pH = 7.4): 3.2209735
• Log P: 3.2209735
• Molar Refractivity: 73.7481 cm^3
• Polarizability: 29.027847 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: WO6475000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 20-36-43-50; 20-36-43-50/53
• Safety Statements: 16-36/37; 24-37-60-61; 24-37-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H317-H319-H332-H400
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H11Cl2FN2O2S2

DETAILS

Sigma Aldrich - 45433

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

Sigma Aldrich - 45844

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