1,3-Bis(diphenylphosphino)propane CAS#: 6737-42-4; ChemWhat Code: 38691

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,3-Bis(diphenylphosphino)propane
IUPAC Name3-diphenylphosphanylpropyl(diphenyl)phosphane
Molecular StructureStructure of 1,3-Bis(diphenylphosphino)propane CAS 6737-42-4
CAS Registry Number 6737-42-4
EINECS Number229-791-2
MDL NumberMFCD00003050
Beilstein Registry Number2821785
Synonyms1,3-bis-(diphenylphosphino)propanepropane-1,3-diylbis(diphenylphosphine)1,3-bis(diphenylphosphino)propanbis(diphenylphosphino)propanedppp1,3-bis(diphenylphosphanyl)propane1,3-bis(diphenylphosphine)propane1,3-bis(diphenylphosphaneyl)propane3-diphenylphosphanylpropyl(di-phenyl)phosphane
Molecular FormulaC27H26P2
Molecular Weight412.44
InChIInChI=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
InChI KeyLVEYOSJUKRVCCF-UHFFFAOYSA-N
Canonical SMILESc1ccc(cc1)P(CCCP(c2ccccc2)c3ccccc3)c4ccccc4
Patent Information
Patent IDTitlePublication Date
CN113861237Organic phosphorus ligand as well as preparation method and application thereof2021
US2013/85127HETEROCYCLIC COMPOUND AND H1 RECEPTOR ANTAGONIST2013

Physical Data

AppearanceWhite or off-white solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
61 – 63
63ethanol
63.3 – 65.3
60.5 – 62petroleum ether
89
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
NMR spectrum of the complexZeolite HY
NMR spectrum of the complexCDCl3-50.1AgSCN
NMR spectrum of the complexCDCl3-20.1AgCl
NMR spectrum of the complexCD2Cl2, CH2Cl2-40.1AgI

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts31P
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts, Spectrum31Phexadeuterobenzene25161
1,3-Bis(diphenylphosphino)propane CAS#: 6737-42-4 NMR1H-NMR of 1,3-Bis(diphenylphosphino)propane CAS 6737-42-431P-NMR of 1,3-Bis(diphenylphosphino)propane CAS 6737-42-4
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Spectrum
Bands, Spectrum
ATR (attenuated total reflectance), Bands, Spectrumpotassium bromide
Bands 3069 – 436 cm**(-1)
Spectrum
Description (Mass Spectrometry)
EI (Electron impact), Spectrum
electron impact (EI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumdichloromethane
chloroform310223
Description (Raman Spectroscopy)Comment (Raman Spectroscopy)
Bandsneat (no solvent, solid phase)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,3-Bis(diphenylphosphino)propane CAS# 6737-42-4
Route of Synthesis (ROS) of 1,3-Bis(diphenylphosphino)propane CAS# 6737-42-4
ConditionsYield
With diisobutylaluminium hydride In toluene at 150℃; for 12h; Inert atmosphere;93%
With 1,1,3,3-Tetramethyldisiloxane; titanium(IV) isopropylate In various solvent(s) at 100℃; for 7h;91%
With diethoxymethylane; Bis(p-nitrophenyl) phosphate In toluene at 110℃; Inert atmosphere; chemoselective reaction;82%
With indium(III) bromide; 1,1,3,3-Tetramethyldisiloxane In toluene at 100℃; for 22h; Inert atmosphere; Sealed tube;80%
With hexylsilane; trifluorormethanesulfonic acid In toluene at 70℃; for 24h; Inert atmosphere; Sealed tube; chemoselective reaction;72 %Spectr.

Safety and Hazards

Pictogram(s)exclamation-markenvironment
SignalWarning
GHS Hazard StatementsH302 (57.26%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (57.26%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (57.26%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (58.06%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P313, P337+P317, P362+P364, P391, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
SDS DownloadEnglish Version

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight412.451
logP8.998
HBA0
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)27.18
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
1,3-Bis(diphenylphosphino)propane CAS#: 6737-42-4 as General chemicals
1,3-Bis(diphenylphosphino)propane CAS#: 6737-42-4 as hydrogenating an alkynol selectively to an alkenol
1,3-Bis(diphenylphosphino)propane CAS#: 6737-42-4 as Ligand
component of transition-metal catalyst for synthesis of annelated benzimidazoles and azabenzimidazoles
organic ligand for the preparation of adapalene

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