2-(dimethyl-2H-1,3-diselenol-2-ylidene)-4,5-dimethyl-2H-1,3-diselenole

• ChemBase ID: 150263
• Molecular Formular: C10H12Se4
• Molecular Mass: 448.04228
• Monoisotopic Mass: 451.75998438
• SMILES: CC1=C([Se]/C(=C/2\[Se]C(=C([Se]2)C)C)/[Se]1)C
• Canonical SMILES: CC1=C(C)[Se]/C(=C\2/[Se]C(=C([Se]2)C)C)/[Se]1
• InChI: InChI=1S/C10H12Se4/c1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10/h1-4H3
• InChIKey: YMWLPMGFZYFLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-2H-1,3-diselenol-2-ylidene)-4,5-dimethyl-2H-1,3-diselenole
• IUPAC Traditional name: 2-(dimethyl-1,3-diselenol-2-ylidene)-4,5-dimethyl-1,3-diselenole
• Synonyms: TMTSF; Tetramethyltetraselenafulvalene; 四甲基四硒富瓦烯

Database IDs

• CAS Number: 55259-49-9
• MDL Number: MFCD00011507
• Beilstein Number: 1619644
• PubChem SID: 162244424; 24889008; 24856584
• PubChem CID: 143265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3768
• LogD (pH = 7.4): -1.3768
• Log P: -1.3768
• Molar Refractivity: 119.5698 cm^3
• Polarizability: 19.176807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-275 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H12Se4

DETAILS

Sigma Aldrich - 274402

Packaging
50 mg in glass bottle
Application
Its salts and charge-transfer complexes exhibit superconducting properties. For a review on the chemistry of TMTSF and analogous electron donors for organic metals,see Front. Solid State Sci. .1