2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 157206
• Molecular Formular: C9H4Cl3NO2S
• Molecular Mass: 296.55756
• Monoisotopic Mass: 294.90283241
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)SC(Cl)(Cl)Cl
• Canonical SMILES: ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl
• InChI: InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
• InChIKey: HKIOYBQGHSTUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: folpet
• Synonyms: 2-(Trichloromethylsulfanyl)isoindole-1,3-dione; Folpet; 2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione; Acryptane; Cosan T; Dipet; Faltan; Folnit; Folpan; Folpel; Ftalan; Fungitrol 11; Intercide TMP; N-[(Trichloromethyl)thio]phthalimide; Orthofaltan 50; Orthophaltan; Phaltan; Phaltane; Phthaltan; Ryl; Sanfol; Spolacid; Trifol; Vinicoli; Folpet; 2-(三氯甲硫基)异吲哚-1,3-二酮; 灭菌丹

Database IDs

• CAS Number: 133-07-3
• EC Number: 205-088-6
• MDL Number: MFCD00047303
• Beilstein Number: 193373
• PubChem SID: 24869029; 24899173; 162251343
• PubChem CID: 8607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7834003
• LogD (pH = 7.4): 3.7834003
• Log P: 3.7834003
• Molar Refractivity: 66.5884 cm^3
• Polarizability: 24.84625 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 179-181°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: TI5685000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-36-40-43-50
• Safety Statements: 36/37-46-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319-H332-H351-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C9H4Cl3NO2S

DETAILS

Sigma Aldrich - 32057

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

Sigma Aldrich - 45512

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

Toronto Research Chemicals - F402000

Agricultural fungicide.

REFERENCES

• Cohen, S., et al.: Crit. Rev. Toxicol., 40, 531 (2010)
• Wong, J., et al.: J. Agric. Food Chem., 58, 5884 (2010)