diborane ethyl 3,5-bis[(diphenylphosphanyl)oxy]benzoate

• ChemBase ID: 142495
• Molecular Formular: C33H34B2O4P2
• Molecular Mass: 578.190182
• Monoisotopic Mass: 578.21184363
• SMILES: B.B.CCOC(=O)c1cc(cc(c1)OP(c1ccccc1)c1ccccc1)OP(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)OP(c1ccccc1)c1ccccc1)OP(c1ccccc1)c1ccccc1.B.B
• InChI: InChI=1S/C33H28O4P2.2BH3/c1-2-35-33(34)26-23-27(36-38(29-15-7-3-8-16-29)30-17-9-4-10-18-30)25-28(24-26)37-39(31-19-11-5-12-20-31)32-21-13-6-14-22-32;;/h3-25H,2H2,1H3;2*1H3
• InChIKey: PUCJPTLUNJBNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diborane ethyl 3,5-bis[(diphenylphosphanyl)oxy]benzoate
• IUPAC Traditional name: diborane ethyl 3,5-bis[(diphenylphosphanyl)oxy]benzoate
• Synonyms: 3,5-Bis[(diphenylphosphino)oxy]ethylbenzoate diborane complex; Ethyl 3,5-bis[(diphenylphosphino)oxy]benzoate diborane complex; 3,5-双[(二苯基膦)氧]乙基苯甲酸酯乙硼烷络合物; 3,5-双[(二苯基膦)氧]苯甲酸乙酯乙硼烷络合物

Database IDs

• MDL Number: MFCD15144747
• PubChem SID: 162236724
• PubChem CID: 71310744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.1991
• LogD (pH = 7.4): 9.1991
• Log P: 9.1991
• Molar Refractivity: 156.6621 cm^3
• Polarizability: 61.73356 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-120 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C33H34B2O4P2

DETAILS

Sigma Aldrich - 694223

Packaging
1 g in glass bottle
250 mg in glass bottle