trinickelathia-1,2,3,4-tetraene

• ChemBase ID: 145684
• Molecular Formular: Ni3S2
• Molecular Mass: 240.2102
• Monoisotopic Mass: 237.7501707
• SMILES: S(=[Ni])=[Ni]=S=[Ni]
• Canonical SMILES: [Ni]=S=[Ni]=S=[Ni]
• InChI: InChI=1S/3Ni.2S
• InChIKey: YGHCWPXPAHSSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trinickelathia-1,2,3,4-tetraene
• IUPAC Traditional name: trinickelathia-1,2,3,4-tetraene
• Synonyms: Nickel subsulfide; Nickel sulfide; 碱式硫化镍; 硫化镍

Database IDs

• CAS Number: 12035-72-2
• EC Number: 234-829-6
• MDL Number: MFCD00217044
• PubChem SID: 24861133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.021
• LogD (pH = 7.4): -1.021
• Log P: -1.021
• Molar Refractivity: 11.5116 cm^3
• Polarizability: 16.147259 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 5.8 g/mL at 25 °C(lit.)

Safety Information

• RTECS: QR9800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 49-43-48/23-50/53-68
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H341-H350i-H372-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 99.7% trace metals basis
• Particle Size: -150 mesh
• Empirical Formula (Hill Notation): Ni3S2

DETAILS

Sigma Aldrich - 343226

General description
Major phase is Ni3S2. Product may also include a small amount of sulfur-rich phase.
Packaging
25 g in glass bottle