2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

• ChemBase ID: 149087
• Molecular Formular: C14H8N2S4
• Molecular Mass: 332.48672
• Monoisotopic Mass: 331.95703227
• SMILES: c1ccc2c(c1)nc(s2)SSc1nc2ccccc2s1
• Canonical SMILES: c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
• InChIKey: AFZSMODLJJCVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: altax
• Synonyms: MBTS; (2,2'-Dithiobisbenzothiazole); 2,2′-Dithiobis(benzothiazole); 二硫化二苯并噻唑

Database IDs

• CAS Number: 120-78-5
• EC Number: 204-424-9
• MDL Number: MFCD00022874
• PubChem SID: 24893650; 162243255
• PubChem CID: 8447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.222689
• LogD (pH = 7.4): 6.222697
• Log P: 6.222697
• Molar Refractivity: 83.5482 cm^3
• Polarizability: 36.711098 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)

Safety Information

• RTECS: DL4550000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 31-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H8N2S4

DETAILS

Sigma Aldrich - D218154

Packaging
100 g in glass bottle