chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane

• ChemBase ID: 141461
• Molecular Formular: C30H46ClO2P
• Molecular Mass: 505.111801
• Monoisotopic Mass: 504.29239502
• SMILES: CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)Cl
• Canonical SMILES: COc1c(cc(cc1C(C)(C)C)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)Cl)C(C)(C)C
• InChI: InChI=1S/C30H46ClO2P/c1-27(2,3)21-15-19(16-22(25(21)32-13)28(4,5)6)34(31)20-17-23(29(7,8)9)26(33-14)24(18-20)30(10,11)12/h15-18H,1-14H3
• InChIKey: VOGHMZHRQUWLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane
• IUPAC Traditional name: chlorobis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane
• Synonyms: Bis[3,5-bis(1,1-dimethylethyl)-4-methoxyphenyl]phosphinous chloride; Bis(3,5-di-tert-butyl-4-methoxyphenyl)chlorophosphine; 二(3,5-二叔丁基-4-甲氧基苯基)氯化膦

Database IDs

• CAS Number: 212713-08-1
• EC Number: 000-000-0
• MDL Number: MFCD08458881
• PubChem SID: 162235695
• PubChem CID: 53431072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.1423
• LogD (pH = 7.4): 10.1423
• Log P: 10.1423
• Molar Refractivity: 149.8749 cm^3
• Polarizability: 58.650097 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-120 °C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1325; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 3; II
• Risk Statements: 11; 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Warning
• GHS Hazard statements: H228; H314-H318
• GHS Precautionary statements: P210; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 94%
• Empirical Formula (Hill Notation): C30H46ClO2P

DETAILS

Sigma Aldrich - 694703

Packaging
100, 500 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.
Application
Reactant for:
• Asymmetric hydrogenation with iridium catalysts1
• Condensations with optically active diols2
• Chemoselective reaction with deprotonated 2-hydoxy-3,3,N-trimethylbutanamide3Reactant for synthesis of:
• Phosphine-containing amino acids and peptide-based catalyst ligands4
• Nonracemic phosphine-containing amino acids for palladium-catalyzed asymmetric allylic substitution reactions5