4-chlorobenzeneseleninyl 4-chlorobenzene-1-seleninate

• ChemBase ID: 137563
• Molecular Formular: C12H8Cl2O3Se2
• Molecular Mass: 429.01612
• Monoisotopic Mass: 429.81809148
• SMILES: c1cc(ccc1Cl)[Se](=O)O[Se](=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[Se](=O)O[Se](=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8Cl2O3Se2/c13-9-1-5-11(6-2-9)18(15)17-19(16)12-7-3-10(14)4-8-12/h1-8H
• InChIKey: AVCNZRBUBYKGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzeneseleninyl 4-chlorobenzene-1-seleninate
• IUPAC Traditional name: 4-chlorobenzeneseleninyl 4-chlorobenzeneseleninate
• Synonyms: 4-Chlorobenzeneseleninic anhydride; 4-氯苯硒酸酐

Database IDs

• CAS Number: 206986-80-3
• MDL Number: MFCD00009927
• PubChem SID: 162231825
• PubChem CID: 605861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1034
• LogD (pH = 7.4): 4.1034
• Log P: 4.1034
• Molar Refractivity: 91.024 cm^3
• Polarizability: 26.090801 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2928
• 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 2928 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: [ClC6H4Se(O)]2O