3,6,7,8-tetrathia-1,2,4,5-tetraarsatricyclo[3.1.1.12,4]octane

• ChemBase ID: 303050
• Molecular Formular: As4S4
• Molecular Mass: 427.9464
• Monoisotopic Mass: 427.574668
• SMILES: S1[As]2S[As]1[As]1S[As]2S1
• Canonical SMILES: S1[As]2S[As]1[As]1S[As]2S1
• InChI: InChI=1S/As4S4/c5-1-2-7-4(8-2)3(5)6-1
• InChIKey: NSAXUVUFCWZZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7,8-tetrathia-1,2,4,5-tetraarsatricyclo[3.1.1.1^2,^4]octane
• IUPAC Traditional name: 3,6,7,8-tetrathia-1,2,4,5-tetraarsatricyclo[3.1.1.1^2,^4]octane
• Synonyms: Arsenic disulfide; C.I. 77085; Arsenic(II) sulfide; 硫化砷(II)

Database IDs

• CAS Number: 12044-79-0
• MDL Number: MFCD00049841

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.458
• LogD (pH = 7.4): 5.458
• Log P: 5.458
• Molar Refractivity: 23.0232 cm^3
• Polarizability: 27.35336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: ^=307°C
• Boiling Point: 565°C
• Density: 3.5

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN1557
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/25-50/53
• Safety Statements: 20/21-28-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H331-H400-H410
• GHS Precautionary statements: P273-P270-P302+P352-P309-P310-P501A

Product Information

• Purity: tech. 90%