2-(2H-1,3-benzodithiol-2-ylidene)-2H-1,3-benzodithiole

• ChemBase ID: 141267
• Molecular Formular: C14H8S4
• Molecular Mass: 304.47332
• Monoisotopic Mass: 303.95088426
• SMILES: c1ccc2c(c1)S/C(=C\1/Sc3ccccc3S1)/S2
• Canonical SMILES: c1ccc2c(c1)S/C(=C/1\Sc3c(S1)cccc3)/S2
• InChI: InChI=1S/C14H8S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H
• InChIKey: OVIRUXIWCFZJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodithiol-2-ylidene)-2H-1,3-benzodithiole
• IUPAC Traditional name: 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
• Synonyms: DBTTF; [2,2’]Bi[benzo[1,3]dithiolylidene]; Dibenzotetrathiafulvalene; [2,2']双[苯并[1,3]1,3-二硫叶立德烯]; 二苯并四硫富瓦烯

Database IDs

• CAS Number: 24648-13-3
• MDL Number: MFCD00443822
• PubChem SID: 162235502
• PubChem CID: 141136

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6492834
• LogD (pH = 7.4): 5.6492834
• Log P: 5.6492834
• Molar Refractivity: 107.185 cm^3
• Polarizability: 34.155003 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 239-243 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H8S4

DETAILS

Sigma Aldrich - 695637

Packaging
500 mg in glass bottle
Application
DB-TTF is used to make semiconducting charge transfer salts with electron accepting (n-type) materials, for example TCNQ (Aldrich Prod. No. 157635) and F4TCNQ (Aldrich Prod. No. 376779 ).1