1,4-Bis(diphenylphosphino)butane structure

3D Mol Similar

1,4-Bis(diphenylphosphino)butane

Iupac Name：4-diphenylphosphanylbutyl(diphenyl)phosphane

CAS No.: 7688-25-7

Molecular Weight：426.469442

Modify Date.: 2022-11-29 03:51

Introduction:

white to light yellow crystal powde

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1. Names and Identifiers

1.1 Name: 1,4-Bis(diphenylphosphino)butane
1.2 Synonyms: [4-(Diphenylphosphino)butyl](diphenyl)phosphine 1,4-Bis(diphenylphosphiNA)butane 1,4-Bis(diphenylphosphino)buta 1,4-Bis(diphenylphosphino)butane Butane-1,4-diylbis[diphenylphosphine] 1,4-Bis[diphenylphosphino]butane 1,4-Butanediylbis(diphenylphosphine) 4-diphenylphosphanylbutyl(diphenyl)phosphane butane-1,4-diylbis(diphenylphosphane) Butane-1,4-diylbis(diphenylphosphine) EINECS 231-698-7 MFCD00003051 Phosphine, 1,1'-(1,4-butanediyl)bis[1,1-diphenyl- Phosphine, 1,4-butanediylbis(diphenyl- TETRAMETHYLENEBIS(DIPHENYLPHOSPHINE) Tetramethylenebis(diphenylphosphine) DPPB

1.3 CAS No.: 7688-25-7

1.4 CID: 82124

1.5 EINECS(EC#): 231-698-7

1.6 Molecular Formula: C28H28P2 (isomer)

1.7 Inchi: InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2

1.8 InChkey: BCJVBDBJSMFBRW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)P(CCCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

1.10 Isomers Smiles: C1=CC=C(C=C1)P(CCCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

2. Properties

2.1 Melting point: 130-137℃

2.1 Boiling point: 542 °C at 760 mmHg

2.1 Flash Point: 299.5 °C

2.1 Precise Quality: 426.16700

2.1 PSA: 27.18000

2.1 logP: 6.03240

2.1 Appearance: White to almost white Crystalline Powder

2.2 Storage: Air Sensitive. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powde

2.4 Color/Form: White to almost white

2.5 Water Solubility: soluble in chloroform. Slightly soluble in water

2.6 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Purification Methods: Recrystallise it from EtOH [Trippett J Chem Soc 4263 1961]. [King J Coord Chem 1 62 1971, Tolman Chem Rev 77 313 1977.] 1,4-Bis(diphenylphosphino)butane Preparation Products And Raw materials Raw materials

3.2 Usage: suzuki reaction

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315; H319; H413

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

7688-25-7Total: 1 Synthesis Route

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Literatures:
Folest, J. C.; Nedelec, J. Y.; Perichon, J. Tetrahedron Letters, 1987 , vol. 28, # 17 p. 1885 - 1886
Yield: null

8. Other Information

8.0 Usage: 1,4-Bis(diphenylphosphino)butane is used in Suzuki reaction. It plays an essential role as a ligand in palladium(0)-catalyzed acylcyanation of arylacetylenes and deprotection of allyloxycarbamates. It acts as a ligand for alkylations, isomerization reactions and in organometallic chemistry. Further, it is used in Heck reaction, Negishi coupling and Sonogashira coupling. In addition to this, it is useful in organometallic chemistry.

8.1 BRN: 706446

8.2 Chemical Properties: white to light yellow crystal powde

8.3 Uses: suzuki reaction

8.4 Purification Methods: Recrystallise it from EtOH [Trippett J Chem Soc 4263 1961]. [King J Coord Chem 1 62 1971, Tolman Chem Rev 77 313 1977.]

8.5 Manufacturing Info: Phosphine, 1,1'-(1,4-butanediyl)bis[1,1-diphenyl-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

9. Computational chemical data

Molecular Weight: 426.469442g/mol
Molecular Formula: C₂₈H₂₈P₂
Compound Is Canonicalized: True
XLogP3-AA: 6.6
Exact Mass: 426.16662489
Monoisotopic Mass: 426.16662489
Complexity: 362
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 30
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4AAMAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGAgAAAAACACIEAAwAIAAACCAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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