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Cas Database |
| Name |
Piperonyloyl chloride |
EINECS | N/A |
| CAS No. | 25054-53-9 | Density | 1.453 g/cm3 |
| PSA | 35.53000 | LogP | 1.79430 |
| Solubility | N/A | Melting Point |
78-79 °C(lit.) |
| Formula | C8H5ClO3 | Boiling Point | 268.1 °C at 760 mmHg |
| Molecular Weight | 184.579 | Flash Point | 130.1 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | off-white to blue-grey crystalline powder |
| Safety | 22-26-27-28-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
Piperonyloylchloride (6CI,8CI);2H-1,3-Benzodioxole-5-carbonyl chloride;2H-1,3-Benzodioxole-5-carboxylic acid chloride;3,4-(Methylenedioxy)benzoylchloride;3,4-Methylenedioxybenzoic acid chloride;Benzo[d][1,3]dioxole-5-carbonyl chloride;Benzodioxole-5-carbonyl chloride;Piperonylic acid chloride; |
Article Data | 94 |
Piperonyloyl chloride Synthetic route
- 94-53-1
Piperonylic acid
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide In chloroform Reflux; | 98% |
| With thionyl chloride In ethanol Heating; | 91% |
| With thionyl chloride Heating; | 80% |
- 122-04-3
4-nitro-benzoyl chloride
- 5876-51-7
5-iodo-1,3-benzodioxole
A
- 636-98-6
p-nitrobenzene iodide
B
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 90℃; for 20h; Sealed tube; Inert atmosphere; | A n/a B 92% |
- 94-53-1
Piperonylic acid
A
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
B
- 6938-53-0
benzo[d][1,3]dioxole-5-carboxylic anhydride
| Conditions | Yield |
|---|---|
| With thionyl chloride; benzene |
- 94-53-1
Piperonylic acid
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
- 120-57-0
piperonal
A
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1) NaH / 1) DMF, 2) 25 deg C, 12 h 2: SOCl2 / 1 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: 1) C3H7SH, NaH / 1) DMF, 2) 25 deg C, 12 h 2: SOCl2 / 1 h / Heating View Scheme |
- 326-56-7
methyl 3,4-methylenedioxybenzoate
A
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1) NaH / 1) DMF, 2) 25 deg C, 12 h 2: SOCl2 / 1 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: 1) C3H7SH, NaH / 1) DMF, 2) 25 deg C, 12 h 2: SOCl2 / 1 h / Heating View Scheme |
- 122893-33-8
4-[2-(1-pyrrolidinyl)ethoxy]benzyl amine
B
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| In chloroform | |
| In chloroform |
- 5876-51-7
5-iodo-1,3-benzodioxole
- 100-20-9
terephthaloyl chloride
A
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
B
- 1711-02-0
4-iodobenzoic acid chloride
| Conditions | Yield |
|---|---|
| With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 110℃; for 20h; Sealed tube; Inert atmosphere; | A 96 %Spectr. B n/a |
- 2635-13-4
1,2-(methylenedioxy)-4-bromobenzene
- 141-75-3
butyryl chloride
- 25054-53-9
3,4-(methylenedioxy)benzoyl chloride
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 16h; Sealed tube; Inert atmosphere; |
Piperonyloyl chloride Specification
The CAS register number of Piperonyloyl chloride is 25054-53-9. It also can be called as 3,4-Methylenedioxybenzoyl chloride and the IUPAC name about this chemical is 1,3-benzodioxole-5-carbonyl chloride. The molecular formula about this chemical is C8H5ClO3 and the molecular weight is 184.58. It belongs to the following product categories which include Acidhalide; Acid Halides; Carbonyl Compounds; Organic Building Blocks and so on.
Physical properties about Piperonyloyl chloride are: (1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): 2.32; (3)ACD/LogD (pH 7.4): 2.32; (4)ACD/BCF (pH 5.5): 34.21; (5)ACD/BCF (pH 7.4): 34.21; (6)ACD/KOC (pH 5.5): 436.24; (7)ACD/KOC (pH 7.4): 436.24; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.53Å2; (11)Index of Refraction: 1.586; (12)Molar Refractivity: 42.65 cm3; (13)Molar Volume: 127 cm3; (14)Polarizability: 16.91x10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Enthalpy of Vaporization: 50.62 kJ/mol; (17)Boiling Point: 268.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00784 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[1,3]dioxole-5-carboxylic acid. This reaction will need reagent SOCl2.
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Uses of Piperonyloyl chloride: it can be used to produce 4-(benzo[1,3]dioxole-5-carbonyl)-morpholine with morpholine at temperature of 0 ℃. This reaction will need solvent CH2Cl2 with reaction time of 2 hours.
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When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. If you want to use this chemical, please take off immediately all contaminated clothing and do not breathe dust. When you are using it, wear suitable protective clothing, gloves and eye/face protection. After contact with skin, wash immediately with plenty of soap-suds. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c1ccc2OCOc2c1
(2)InChI: InChI=1/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
(3)InChIKey: ZRSGZIMDIHBXIN-UHFFFAOYAV ; (4)Std. InChI: InChI=1S/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
(5)Std. InChIKey: ZRSGZIMDIHBXIN-UHFFFAOYSA-N
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