1,3-bis[(phenylselanyl)methyl]benzene

• ChemBase ID: 140691
• Molecular Formular: C20H18Se2
• Molecular Mass: 416.27692
• Monoisotopic Mass: 417.97389258
• SMILES: c1ccc(cc1)[Se]Cc1cccc(c1)C[Se]c1ccccc1
• Canonical SMILES: c1cc(C[Se]c2ccccc2)cc(c1)C[Se]c1ccccc1
• InChI: InChI=1S/C20H18Se2/c1-3-10-19(11-4-1)21-15-17-8-7-9-18(14-17)16-22-20-12-5-2-6-13-20/h1-14H,15-16H2
• InChIKey: KNRBPZAUCBNUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(phenylselanyl)methyl]benzene
• IUPAC Traditional name: 1,3-bis[(phenylselanyl)methyl]benzene
• Synonyms: 1,3-Bis[(phenylseleno)methyl]benzene; 1,3-双[(苯硒基)甲基]苯

Database IDs

• CAS Number: 239448-30-7
• MDL Number: MFCD09842749
• PubChem SID: 162234932
• PubChem CID: 11685663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2766
• LogD (pH = 7.4): 5.2766
• Log P: 5.2766
• Molar Refractivity: 111.5422 cm^3
• Polarizability: 32.517765 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-42 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H18Se2

DETAILS

Sigma Aldrich - 684376

Application
Precursor ligand for preparation of Se-ligated Pd-pincer catalyst.4,5,2
Reactant for synthesis of:
• Allylic and benzylic carbanions1
• SeCSe-Pd(II) pincer complex2
• Palladium catalysts for the Heck reaction3
Packaging
1 g in glass bottle
250 mg in glass bottle