CAS No.131-17-9,Diallyl phthalate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	131-17-9
Name:	Diallyl phthalate
Article Data:	29
Cas Database

Formula:	C₁₄H₁₄O₄
Molecular Weight:	246.263
Synonyms:	1,2-Benzenedicarboxylic acid, di-2-propenyl ester;1,2-Benzenedicarboxylic acid,esters,di-2-propenyl ester;o-Phthalic acid, diallyl ester;DAP monomer (Diallyl Phthalate monomer) manufacturer;Phthalic acid, diallyl ester;
EINECS:	205-016-3
Density:	1.112 g/cm³
Melting Point:	-70 °C
Boiling Point:	329.066 °C at 760 mmHg
Flash Point:	164.836 °C
Solubility:	Insoluble in water, slightly soluble in petroleum ether and glycerol
Appearance:	clear colourless to light yellow liquid
Hazard Symbols:	Xn,N
Risk Codes:	22-50/53
Safety:	24/25-60-61
Transport Information:	UN 3082 9/PG 3
PSA:	52.60000
LogP:	2.37220

Synthetic route

: 85-44-9
phthalic anhydride

: 107-18-6
allyl alcohol

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With 3,3′-(2,2-bis(hydroxymethyl)propane-1,3-diyl)bis(1-methyl-1H-imidazol-3-ium) hydrogen sulfate for 2h; Dean-Stark; Reflux;	100%
With diacidic ionic liquid supported on magnetic-silica nanoparticles In neat (no solvent) at 97℃; for 5h; Dean-Stark;	95%
With phosphoric acid

: 182342-88-7
Phthalic acid 1-allyl ester 2-prop-2-ynyl ester

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With indium In ethanol for 40h; Heating;	95%

: 88-99-3
benzene-1,2-dicarboxylic acid

: 107-05-1
3-chloroprop-1-ene

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
Stage #1: benzene-1,2-dicarboxylic acid With copper; sodium iodide In water under 760.051 Torr; for 1h; Green chemistry; Stage #2: 3-chloroprop-1-ene In water under 760.051 Torr; for 6h; Concentration; Time; Temperature; Reflux; Green chemistry;	91.7%

: 106-95-6
allyl bromide

: 88-99-3
benzene-1,2-dicarboxylic acid

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 6h; Inert atmosphere;	91%
Stage #1: benzene-1,2-dicarboxylic acid With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: allyl bromide With tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide at 20℃; for 6h; Inert atmosphere;	91%
With potassium hydroxide; Aliquat 336 1.) 60 deg C, 0.1 Torr, 6 h, 2.) 60 deg C, 16 h; Yield given. Multistep reaction;

: 85-44-9
phthalic anhydride

: 106-95-6
allyl bromide

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With potassium carbonate; Katamin AB at 55 - 60℃; for 3h; Product distribution; or DMF, KOH powder; other catalysts;	58.4%
With potassium carbonate; Katamin AB at 55 - 60℃; for 3h;	58.4%

allyl chloride vapour: allyl chloride vapour

sodium-salt of phthalic acid monoallyl ester: sodium-salt of phthalic acid monoallyl ester

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With netting agent; water at 100℃;

: 591-87-7
Allyl acetate

: 88-99-3
benzene-1,2-dicarboxylic acid

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
tin(IV) chloride

: 63770-79-6
C11H10O4*C9H16N2

: 106-95-6
allyl bromide

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 20℃; chemoselective reaction;

: 85-44-9
phthalic anhydride

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 0.17 h / 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 °C View Scheme

: 827-27-0, 10197-71-4, 15968-01-1
sodium 1,2-benzenedicarboxylate

: 107-05-1
3-chloroprop-1-ene

: 131-17-9
diallyl phthalate

Conditions

Conditions	Yield
at 40 - 60℃;
at 65℃; for 3h;

Raw Materials

106-95-6

107-18-6

85-44-9

88-99-3

107-05-1

591-87-7

Downstream Products

94-66-6

768-56-9

88-99-3

109-49-9

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Consensus Reports

NTP Carcinogenesis Studies (gavage); Equivocal Evidence: rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-284 ,1985. . Reported in EPA TSCA Inventory.

Specification

Diallyl phthalate is an organic compound with the formula C₁₄H₁₄O₄, and its systematic name is the same with the product name. With the CAS registry number 131-17-9, it is also named as 1,2-Benzenedicarboxylic acid, di-2-propenyl ester. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters; Alpha Sort; Analytical Standards; AromaticsVolatiles/ Semivolatiles; Chemical Class; Esters Analytical Standards; Plasticizers; Ester series. Its EINECS number is 205-016-3. In addition, the molecular weight is 246.26. Its classification codes are: (1)Mutation data; (2)Skin / Eye Irritant; (3)Tumor data. This chemical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It is used to produced DAP polymerization fluid and DAP resin, and it is also used as crosslinking agent.

Physical properties of Diallyl phthalate are: (1)ACD/LogP: 3.228; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 167.36; (6)ACD/BCF (pH 7.4): 167.36; (7)ACD/KOC (pH 5.5): 1359.23; (8)ACD/KOC (pH 7.4): 1359.23; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 67.781 cm³; (15)Molar Volume: 221.433 cm³; (16)Polarizability: 26.871×10^-24cm³; (17)Surface Tension: 39.21 dyne/cm; (18)Density: 1.112 g/cm³; (19)Flash Point: 164.836 °C; (20)Enthalpy of Vaporization: 57.152 kJ/mol; (21)Boiling Point: 329.066 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by phthalic acid anhydride and 3-bromo-propene at the temperature of 55 - 60 °C. This reaction will need reagent aqueous potash with the reaction time of 3 hours. This reaction will also need catalyst Katamin AB. The yield is about 58.4%.

Diallyl phthalate can be prepared by phthalic acid anhydride and 3-bromo-propene at the temperature of 55 - 60 °C

Uses of Diallyl phthalate: it can be used to produce but-3-enyl-benzene at the temperature of 60 °C. It will need reagents Zn, triphenylphosphine, Pd(acac)₂ and solvent tetrahydrofuran with the reaction time of 5 hours. The yield is about 54%.

Diallyl phthalate can be used to produce but-3-enyl-benzene at the temperature of 60 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. When using it, you must avoid contact with eyes. This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC\C=C)c1ccccc1C(=O)OC\C=C
(2)Std. InChI: InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
(3)Std. InChIKey: QUDWYFHPNIMBFC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	oral	800mg/kg (800mg/kg)		National Technical Information Service. Vol. OTS0521092,
mouse	LDLo	oral	681mg/kg (681mg/kg)		National Toxicology Program Technical Report Series. Vol. NTP-TR-242, Pg. 1983,
rabbit	LD50	oral	1700mg/kg (1700mg/kg)		"Industrial Hygiene and Toxicology," 2nd ed., Patty, F.A., ed., New York, John Wiley & Sons, Inc., 1958-63Vol. 2, Pg. 1904, 1963.
rabbit	LD50	skin	3300mg/kg (3300mg/kg)		National Technical Information Service. Vol. OTS0521092,
rabbit	LDLo	subcutaneous	1gm/kg (1000mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 5, Pg. 191, 1946.
rat	LC50	inhalation	5200mg/m³/1H (5200mg/m³)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE	National Technical Information Service. Vol. OTS0521092,
rat	LD50	oral	656mg/kg (656mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	National Toxicology Program Technical Report Series. Vol. NTP-TR-284, Pg. 1985,