tris(4-methoxy-3,5-dimethylphenyl)phosphane

• ChemBase ID: 142729
• Molecular Formular: C27H33O3P
• Molecular Mass: 436.522881
• Monoisotopic Mass: 436.21673155
• SMILES: Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)P(c1cc(C)c(c(c1)C)OC)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C27H33O3P/c1-16-10-22(11-17(2)25(16)28-7)31(23-12-18(3)26(29-8)19(4)13-23)24-14-20(5)27(30-9)21(6)15-24/h10-15H,1-9H3
• InChIKey: BDGUINGZRGNLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-methoxy-3,5-dimethylphenyl)phosphane
• IUPAC Traditional name: tris(4-methoxy-3,5-dimethylphenyl)phosphane
• Synonyms: Tris(4-methoxy-3,5-dimethylphenyl)phosphine; 三(4-甲氧基-3,5-二甲基苯基)膦

Database IDs

• CAS Number: 121898-64-4
• MDL Number: MFCD03840342
• PubChem SID: 162236955
• PubChem CID: 4642096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1517
• LogD (pH = 7.4): 7.1517
• Log P: 7.1517
• Molar Refractivity: 131.2597 cm^3
• Polarizability: 50.387707 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 174-179 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H33O3P

DETAILS

Sigma Aldrich - 698261

Packaging
500 mg in glass bottle
Application
Catalyst for carbocyanation of alkynes1