DIMETHYLPHENYLPHOSPHINE CAS#: 672-66-2; ChemWhat Code: 38297

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

Identification

Product NameDIMETHYLPHENYLPHOSPHINE
IUPAC Namedimethyl(phenyl)phosphane
Molecular StructureStructure of Dimethylphenylphosphine CAS 672-66-2
CAS Registry Number 672-66-2
EINECS Number211-595-3
MDL NumberMFCD00008509
Beilstein Registry Number742064
SynonymsDimethyl(phenyl)phosphinephosphine, dimethylphenyl-dimethyl-phenyl-phosphinephenyldimethylphosphinePMe2Ph
Molecular FormulaC8H11P
Molecular Weight138.147
InChIInChI=1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI KeyHASCQPSFPAKVEK-UHFFFAOYSA-N
Canonical SMILESCP(C)c1ccccc1
Patent Information
Patent IDTitlePublication Date
CN1110725442, 2, 3-trisubstituted tetrahydropyrrole derivative and synthesis method thereof2020
US2013/116434TUNGSTEN OXO ALKYLIDENE COMPLEXES FOR Z SELECTIVE OLEFIN METATHESIS2013
EP1201634Process of telomerizing conjugated dienes2002

Physical Data

AppearanceColourless clear liquid
SolubilityNo data available
Flash PointNo data available
Refractive index1.5610-1.5660 @ 20°C
SensitivityAir Sensitive
Melting Point, °C
116 – 117
Boiling Point, °CPressure (Boiling Point), Torr
698
110 – 13050
100 – 102
41 – 450.1
70 – 7115
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.564358921
1.56558920
1.567358919.5
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
0.9662420
0.967420
0.976811
Description (Association (MCS))Partner (Association (MCS))
Adsorptionaluminum(III) oxide
Adsorptionγ-Al2O3

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum31P[D3]acetonitrile162
Spectrum31Phexadeuterobenzene25202
Chemical shifts1H22500
Chemical shifts31Pchloroform-d1121.5
Chemical shifts, Spectrum31Pchloroform-d125121.5
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Bandsdichloromethane
Bandsneat (no solvent)1483 – 694 cm**(-1)
Bandsbenzene1587 – 1570 cm**(-1)
Spectrumbenzene1620 – 1550 cm**(-1)
Bandscyclohexane1589 – 1572 cm**(-1)
DIMETHYLPHENYLPHOSPHINE CAS#: 672-66-2 FTIRFTIR of Dimethylphenylphosphine CAS 672-66-2
Description (Mass Spectrometry)
spectrum
electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaacetonitrile250, 3461230, 263
Spectrumcyclohexane200 – 330 nm
Absorption maximacyclohexane251.195600
Absorption maximacyclohexane251.195550
UV/VIS
Description (ESR Spectroscopy)
Spectrum
ENDOR (electron-nuclear double resonance)
ESR
Description (Raman Spectroscopy)Comment (Raman Spectroscopy)
Bandscyclohexane
Raman intensities
Bands
DIMETHYLPHENYLPHOSPHINE CAS#: 672-66-2 GCGC of Dimethylphenylphosphine CAS 672-66-2

Route of Synthesis (ROS)

Route of Synthesis (ROS) of DIMETHYLPHENYLPHOSPHINE CAS 672-66-2
Route of Synthesis (ROS) of DIMETHYLPHENYLPHOSPHINE CAS 672-66-2
ConditionsYield
With polymethylhydrosiloxane In neat (no solvent) at 150℃; for 10h; Reagent/catalyst; Temperature; Inert atmosphere; Green chemistry;95%
With phenylsilane In neat (no solvent) at 110℃; for 1.75h; Reagent/catalyst; Temperature; Time; Inert atmosphere; Green chemistry;95%
With [AlH3(triethylamine)] In hexane at 20℃; for 0.166667h; Inert atmosphere; Schlenk technique;98 %Chromat.
With hexylsilane; trifluorormethanesulfonic acid In toluene at 70℃; for 24h; Inert atmosphere; Sealed tube; chemoselective reaction;94 %Spectr.
With methanesulfonic acid; 1,1,3,3-Tetramethyldisiloxane In toluene at 100℃; for 4.5h; Inert atmosphere; Schlenk technique;

Safety and Hazards

Pictogram(s)flameexclamation-mark
SignalDanger
GHS Hazard StatementsH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (97.67%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life6 months
Market PriceUSD 25/g
Druglikeness
Lipinski rules component
Molecular Weight138.149
logP3.037
HBA0
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)13.59
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
DIMETHYLPHENYLPHOSPHINE CAS#: 672-66-2 commonly used as phosphorus ligand.
component of transition-metal catalyst for synthesis of 2H-indazoles

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