1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione

• ChemBase ID: 157967
• Molecular Formular: C4H6N2S4Zn
• Molecular Mass: 275.74384
• Monoisotopic Mass: 273.8705242
• SMILES: C1CNC(=S)S[Zn]SC(=S)N1
• Canonical SMILES: S=C1NCCNC(=S)S[Zn]S1
• InChI: InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2
• InChIKey: AMHNZOICSMBGDH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione
• IUPAC Traditional name: 1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione
• Synonyms: Zinc-ethylenebis(dithiocarbamate); Zineb; 亚乙基双(二硫代氨基甲酸)锌; 代森锌

Database IDs

• CAS Number: 12122-67-7
• EC Number: 235-180-1
• MDL Number: MFCD00067266
• Beilstein Number: 4165797
• PubChem SID: 162252103; 24869277
• PubChem CID: 3032296

CALCULATED PROPERTIES

• Acid pKa: 7.9643755
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.0630186
• LogD (pH = 7.4): 0.9648007
• Log P: 1.0644
• Molar Refractivity: 57.4784 cm^3
• Polarizability: 25.981018 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ZH3325000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37-43
• Safety Statements: 8-24/25-46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H335
• GHS Precautionary statements: P261-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Description: technical mixture
• Empirical Formula (Hill Notation): C4H6N2S4Zn

DETAILS

Sigma Aldrich - 45707

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