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1-(Triphenylphosphoranylidene)acetone

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Name

1-(Triphenylphosphoranylidene)acetone

EINECS 215-878-2
CAS No. 1439-36-7 Density 1.14g/cm3
PSA 26.88000 LogP 3.37170
Solubility N/A Melting Point 203-205 °C(lit.)

Formula C21H19OP Boiling Point 478.5°Cat760mmHg
Molecular Weight 318.355 Flash Point 243.2°C
Transport Information N/A 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 Molecular Structure of 1439-36-7 ((ACETYLMETHYLENE)TRIPHENYLPHOSPHORANE) Hazard Symbols N/A
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;

Article Data 64

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,

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