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| CAS No.: | 2815-95-4 |
|---|---|
| Name: | 3-(3,4-METHYLENEDIOXYPHENYL)PROPIONIC ACID |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C10H10O4 |
| Molecular Weight: | 194.187 |
| Synonyms: | Hydrocinnamicacid, 3,4-(methylenedioxy)- (6CI,7CI,8CI);3,4-(Methylenedioxy)hydrocinnamic acid;3,4-Methylenedioxydihydrocinnamic acid;3-(Benzo[d][1,3]dioxol-5-yl)propanoic acid;3-(Benzodioxol-5-yl)propionic acid;3-[Benzo[1,3]dioxol-5-yl]propionic acid;NSC 55524; |
| EINECS: | 220-565-9 |
| Density: | 1.343 g/cm3 |
| Melting Point: | 86-88 °C |
| Boiling Point: | 349 °C at 760 mmHg |
| Flash Point: | 141.8 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36/37/39 |
| PSA: | 55.76000 |
| LogP: | 1.43250 |
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Specification
The 1,3-Benzodioxole-5-propionic acid, with the CAS registry number 2815-95-4, is also known as 3,4-(Methylenedioxy)hydrocinnamic acid. It belongs to the product category of Aromatic Propionic Acids. Its EINECS number is 220-565-9. This chemical's molecular formula is C10H10O4 and formula weight is 194.18. What's more, its IUPAC name is 3-(1,3-benzodioxol-5-yl)propanoic acid. It should be sealed and stored in a cool and dry place.
Physical properties of 1,3-Benzodioxole-5-propionic acid are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.96; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 48.16 cm3; (15)Molar Volume: 144.5 cm3; (16)Surface Tension: 59 dyne/cm; (17)Density: 1.343 g/cm3; (18)Flash Point: 141.8 °C; (19)Enthalpy of Vaporization: 62.63 kJ/mol; (20)Boiling Point: 349 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-benzo[1,3]dioxol-5-yl-acrylic acid. This reaction will need reagent H2 and solvent dimethylformamide with the reaction time of 24 hours. This reaction will also need catalyst Pd/C. The yield is about 100%.
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Uses of 1,3-Benzodioxole-5-propionic acid: it can be used to produce 3-benzo[1,3]dioxol-5-yl-propionyl chloride by heating. It will need reagent thionyl chloride with the reaction time of 1 hour. The yield is about 86%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CCC(=O)O
(2)InChI: InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
(3)InChIKey: UIYJGLLTSVRSBM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 393, 1955. |