2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 158210
• Molecular Formular: C10H9Cl4NO2S
• Molecular Mass: 349.06096
• Monoisotopic Mass: 346.91081025
• SMILES: C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl
• InChI: InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2
• InChIKey: JHRWWRDRBPCWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: crisfolatan
• Synonyms: Captafol; 敌菌丹

Database IDs

• CAS Number: 2425-06-1
• EC Number: 219-363-3
• MDL Number: MFCD00041816
• PubChem SID: 24868834; 162252346
• PubChem CID: 17038

CALCULATED PROPERTIES

• Acid pKa: 17.892796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.948791
• LogD (pH = 7.4): 3.948791
• Log P: 3.948791
• Molar Refractivity: 77.4893 cm^3
• Polarizability: 29.47863 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GW4900000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H350-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• 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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H9Cl4NO2S

DETAILS

Sigma Aldrich - 45365

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
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