tris(4-methoxyphenyl)borane amine

• ChemBase ID: 150291
• Molecular Formular: C21H24BNO3
• Molecular Mass: 349.23116
• Monoisotopic Mass: 349.18492403
• SMILES: B(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.N
• Canonical SMILES: COc1ccc(cc1)B(c1ccc(cc1)OC)c1ccc(cc1)OC.N
• InChI: InChI=1S/C21H21BO3.H3N/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18;/h4-15H,1-3H3;1H3
• InChIKey: GTJAXMODHLOQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-methoxyphenyl)borane amine
• IUPAC Traditional name: tris(4-methoxyphenyl)borane amine
• Synonyms: Tris(4-methoxyphenyl)borane ammonia complex; 三(4-甲氧苯基)硼烷氨络合物

Database IDs

• CAS Number: 13549-38-7
• MDL Number: MFCD01321327
• PubChem SID: 162244452; 24871315
• PubChem CID: 16213195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1485
• LogD (pH = 7.4): 5.1485
• Log P: 5.1485
• Molar Refractivity: 95.8125 cm^3
• Polarizability: 39.089645 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 191 °C(lit.)

Safety Information

• German water hazard class: 3
• Risk Statements: 5
• Safety Statements: 15-36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: (CH3OC6H4)3B·NH3

DETAILS

Sigma Aldrich - 476927

Packaging
5 g in glass bottle