1-(Triphenylphosphoranylidene)acetone supplier

Name
(ACETYLMETHYLENE)TRIPHENYLPHOSPHORANE
EINECS 215-878-2
CAS No. 1439-36-7
Article Data64
CAS DataBase
Density 1.14g/cm³
Solubility
Melting Point 203-205 °C(lit.)
Formula C₂₁H₁₉OP
Boiling Point 478.5°Cat760mmHg
Molecular Weight 318.355
Flash Point 243.2°C
Transport Information
Appearance white to light beige crystalline powder
Safety Risk Statements 22-36/37/38
Safety Statements 22-24/25
WGK Germany 3
RTECS UC3900000
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols
Synonyms 2-Propanone,(triphenylphosphoranylidene)- (6CI,7CI);(2-Oxopropylidene)triphenylphosphorane;(Acetonylidene)triphenylphosphorane;(Acetylmethylene)triphenylphosphorane;(Triphenylphosphoranylidene)-2-propanone;(Triphenylphosphoranylidene)acetone;1-(Triphenylphosphoranylidene)-2-propanone;1-(Triphenylphosphoranylidene)acetone;1-(Triphenylphosphorylidene)-2-propanone;3-(Triphenylphosphoranylidene)-2-propanone;Methyl(triphenylphosphoranylidene)methyl ketone;NSC 407394;Triphenyl(acetylmethylene)phosphorane;
PSA 26.88000
LogP 3.37170

1-(Triphenylphosphoranylidene)acetone Specification

The 1-(Triphenylphosphoranylidene)acetone with cas registry number of 1439-36-7, belongs to the following product categories: (1)Synthetic Organic Chemistry; (2)Wittig & Horner-Emmons Reaction; (3)Wittig Reaction. Its systematic name and IUPAC name are the same, which is 1-(triphenyl-lambda~5~-phosphanylidene)propan-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 166.27; (6)ACD/BCF (pH 7.4): 166.27; (7)ACD/KOC (pH 5.5): 1352.88; (8)ACD/KOC (pH 7.4): 1352.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.88 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 96.48 cm³; (15)Molar Volume: 278 cm³; (16)Polarizability: 38.25×10^-24cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Enthalpy of Vaporization: 74.26 kJ/mol; (19)Vapour Pressure: 2.56E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1-(Triphenylphosphoranylidene)acetone is harmful if swallowed. So do not breathe dust. And this chemical is irritating to eyes, respiratory system and skin. When use it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C=P(c1ccccc1)(c2ccccc2)c3ccccc3)C;
(2)InChI: InChI=1/C21H19OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3;
(3)InChIKey: KAANTNXREIRLCT-UHFFFAOYAF;
(4)Std. InChI: InChI=1S/C21H19OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3;
(5)Std. InChIKey: KAANTNXREIRLCT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	32mg/kg (32mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01327,

Product Name

(ACETYLMETHYLENE)TRIPHENYLPHOSPHORANE

1-(Triphenylphosphoranylidene)acetone Specification

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Risk Statements	22-36/37/38
Safety Statements	22-24/25
WGK Germany	3
RTECS	UC3900000