triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dibromide

• ChemBase ID: 137086
• Molecular Formular: C44H38Br2P2
• Molecular Mass: 788.528042
• Monoisotopic Mass: 786.08154848
• SMILES: c1ccc(cc1)[P+](Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C44H38P2.2BrH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
• InChIKey: ZZQVVCXWFPGKJD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dibromide
• IUPAC Traditional name: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dibromide
• Synonyms: p-Xylylenebis(triphenylphosphonium bromide); (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) bromide; 对二亚甲苯双(溴化三苯基膦); 双三苯基膦溴

Database IDs

• CAS Number: 40817-03-6
• EC Number: 255-092-7
• MDL Number: MFCD00011914
• Beilstein Number: 3584592
• PubChem SID: 162231351; 24902127
• PubChem CID: 2723797

CALCULATED PROPERTIES

• Acid pKa: 11.406152
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.731282
• LogD (pH = 7.4): 10.731282
• Log P: 10.731282
• Molar Refractivity: 197.6096 cm^3
• Polarizability: 77.75232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H4[CH2P(C6H5)3Br]2