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

• ChemBase ID: 142469
• Molecular Formular: C18H22ClO2P
• Molecular Mass: 336.792841
• Monoisotopic Mass: 336.10459425
• SMILES: Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)Cl
• Canonical SMILES: COc1c(C)cc(cc1C)P(c1cc(C)c(c(c1)C)OC)Cl
• InChI: InChI=1S/C18H22ClO2P/c1-11-7-15(8-12(2)17(11)20-5)22(19)16-9-13(3)18(21-6)14(4)10-16/h7-10H,1-6H3
• InChIKey: JWCZKGYRAINWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorobis(4-methoxy-3,5-dimethylphenyl)phosphane
• IUPAC Traditional name: chlorobis(4-methoxy-3,5-dimethylphenyl)phosphane
• Synonyms: Bis(3,5-dimethyl-4-methoxyphenyl)chlorophosphine; 氯二(3,5-二甲基-4-甲氧苯基)膦

Database IDs

• CAS Number: 136802-85-2
• MDL Number: MFCD01630810
• PubChem SID: 162236698
• PubChem CID: 4368797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5023
• LogD (pH = 7.4): 5.5023
• Log P: 5.5023
• Molar Refractivity: 95.3761 cm^3
• Polarizability: 36.54213 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.141 g/cm3 at 25 °C
• Refractive Index: n20/D 1.597

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-43-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 1760 8/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C18H22ClO2P

DETAILS

Sigma Aldrich - 710385

Packaging
1 g in glass bottle
Application
Reactant for:
• Asymmetric organocatalytic electrophilic phosphination1
• Asymmetric hydroformulation using Taddol-based chiral phosphine-phosphite ligands2
• Synthesis of ferrocene-based chiral diphosphines3
• Alcoholysis of phosphane-boranes4
• Asymmetric hydrogenations of bifep-type biferrocenes5

Sigma Aldrich - 695130

Packaging
100, 500 mg in glass bottle
Application
Reactant for:
• Asymmetric organocatalytic electrophilic phosphination1
• Asymmetric hydroformulation using Taddol-based chiral phosphine-phosphite ligands2
• Synthesis of ferrocene-based chiral diphosphines3
• Alcoholysis of phosphane-boranes4
• Asymmetric hydrogenations of bifep-type biferrocenes5