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1,3-Bis(diphenylphosphino)propane structure
1,3-Bis(diphenylphosphino)propane structure

1,3-Bis(diphenylphosphino)propane

Iupac Name:3-diphenylphosphanylpropyl(diphenyl)phosphane
CAS No.: 6737-42-4
Molecular Weight:412.453
Modify Date.: 2022-11-29 03:04
Introduction: suzuki reaction 1,3-Bis(diphenylphosphino)propane Preparation Products And Raw materials Raw materials View more+
1. Names and Identifiers
1.1 Name
1,3-Bis(diphenylphosphino)propane
1.2 Synonyms

[3-(Diphenylphosphino)propyl](diphenyl)phosphine 1,3-BIS(DIPHENYLPHOSPHINE)PROPANE 1,3-Propanediylbis(diphenylphosphine) 3-diphenylphosphanylpropyl(diphenyl)phosphane Bis(1,3-diphenylphosphino)propane DPPP EINECS 229-791-2 MFCD00003050 Phosphine, 1,1'-(1,3-propanediyl)bis[1,1-diphenyl- Phosphine, 1,3-propanediylbis(diphenyl- Phosphine, 1,3-propanediylbis[diphenyl- Phosphine, trimethylenebis[diphenyl- propane-1,3-diylbis(diphenylphosphane) Propane-1,3-diylbis(diphenylphosphine) TRIMETHYLENEBIS(DIPHENYLPHOSPHINE)

1.3 CAS No.
6737-42-4
1.4 CID
81219
1.5 EINECS(EC#)
229-791-2
1.6 Molecular Formula
C27H26P2 (isomer)
1.7 Inchi
InChI=1S/C27H26P2/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2
1.8 InChkey
LVEYOSJUKRVCCF-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
1.10 Isomers Smiles
C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
2. Properties
2.1 Melting point
57-63℃
2.1 Boiling point
529.7 °C at 760 mmHg
2.1 Flash Point
291.5 °C
2.1 Precise Quality
412.15100
2.1 PSA
27.18000
2.1 logP
5.64230
2.1 Appearance
White to light yellow-beige Granules or Powder
2.2 Storage
Air Sensitive. Store under Argon. Ambient temperatures.
2.3 Chemical Properties
white to light yellow crystal powde
2.4 Color/Form
White to light yellow-beige
2.5 Water Solubility
H2O: insoluble
2.6 Stability
Thermal decomposition may produce toxic fumes of phosphorous oxides and/or phosphine.
2.7 StorageTemp
Inert atmosphere,Room Temperature
3. Use and Manufacturing
3.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 76 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (57.89%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (57.89%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98.68%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (57.89%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (57.89%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P272, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501
3.2 Usage
suzuki reaction 1,3-Bis(diphenylphosphino)propane Preparation Products And Raw materials Raw materials
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-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 Safety

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.?
S36:Wear suitable protective clothing.
WGK Germany of Phosphine,1,1'-(1,3-propanediyl)bis[1,1-diphenyl- (CAS NO.6737-42-4): 3

4.2 Sensitive
Air Sensitive
4.3 Specification

?Phosphine,1,1'-(1,3-propanediyl)bis[1,1-diphenyl- (CAS NO.6737-42-4), its Synonyms are Phosphine, 1,3-propanediylbis(diphenyl- ; Propane-1,3-diylbis(diphenylphosphine) ; [3-(Diphenylphosphanyl)propyl]diphenylphosphane ; 1, 3-Bis(diphenylphosphino)propane ; 1, 3-Propanediylbis[diphenylphosphine] ; 1,3-Bis(diphenylphosphino)propane . It is white to light yellow crystal powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

P391 Collect spillage.

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

9. Other Information
9.0 Usage
1,3-Bis(diphenylphosphino)propane is used as a bidentate ligand in coordination chemistry and form complex dichloro(1,3-bis(diphenylphosphino)propane)nickel by reacting with nickel(II) chloride. This complex is used as a catalyst for Kumada coupling reaction. It also acts as a ligand for palladium(II) catalysts which is useful for the co-polymerization of carbon monoxide and ethylene to get polyketones. Further, it is employed in palladium-catalyzed arylation under Heck reaction and Suzuki reaction. In addition to this, it serves as a catalyst for Negishi coupling and Sonogashira coupling reactions.
9.1 Mesh Entry Terms
1,3-B(DPP)P
9.2 Manufacturing Info
Phosphine, 1,1'-(1,3-propanediyl)bis[1,1-diphenyl-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
9.3 BRN
2821785
9.4 Chemical Properties
white to light yellow crystal powde
9.5 Uses
suzuki reaction
10. Computational chemical data
  • Molecular Weight: 412.453g/mol
  • Molecular Formula: C27H26P2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 6.2
  • Exact Mass: 412.15097482
  • Monoisotopic Mass: 412.15097482
  • Complexity: 350
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 29
  • 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==
11. Question & Answer
  • 1,3-Bis(diphenylphosphino)propane (DPPP) is an organophosphorus compound with the formula Ph2P(CH2)3PPh2. The compound is a white solid that is soluble in organic solvents. It is insoluble in water. It is slightly air-sensitive, degrading in air to the phosphine oxide. It is classified as a diphosp...
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