2-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]benzaldehyde

• ChemBase ID: 143256
• Molecular Formular: C37H51O3P
• Molecular Mass: 574.772801
• Monoisotopic Mass: 574.35758212
• SMILES: CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)P(c1ccccc1C=O)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C
• Canonical SMILES: O=Cc1ccccc1P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C
• InChI: InChI=1S/C37H51O3P/c1-34(2,3)27-19-25(20-28(32(27)39-13)35(4,5)6)41(31-18-16-15-17-24(31)23-38)26-21-29(36(7,8)9)33(40-14)30(22-26)37(10,11)12/h15-23H,1-14H3
• InChIKey: PAWZHFURVJBYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]benzaldehyde
• IUPAC Traditional name: 2-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]benzaldehyde
• Synonyms: 2-[Bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphino]benzaldehyde; 2-[双(3,5-二-叔丁基-4-甲氧苯基)膦基]苯甲醛

Database IDs

• CAS Number: 1202865-21-1
• MDL Number: MFCD15143663
• PubChem SID: 162237477
• PubChem CID: 71310909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.7855
• LogD (pH = 7.4): 10.7855
• Log P: 10.7855
• Molar Refractivity: 175.7969 cm^3
• Polarizability: 68.36064 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120-125 °C(lit.)

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C37H51O3P

DETAILS

Sigma Aldrich - 716650

Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.