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| CAS No.: | 621-54-5 |
|---|---|
| Name: | 3-(3-HYDROXYPHENYL)PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Hydrocinnamicacid, m-hydroxy- (7CI,8CI);3-(3-Hydroxyphenyl)propanoic acid;3-(3-Hydroxyphenyl)propionic acid;3-(m-Hydroxyphenyl)propionic acid;3-Hydroxybenzenepropanoic acid;3-Hydroxydihydrocinnamic acid;3-Hydroxyphenylpropionic acid;Dihydro-m-coumaric acid;NSC 33135;NSC 39468;m-Hydroxyphenylpropionic acid;β-(3-Hydroxyphenyl)propionic acid;β-(m-Hydroxyphenyl)propionic acid; |
| EINECS: | 210-692-8 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 111 °C |
| Boiling Point: | 354.5 °C at 760 mmHg |
| Flash Point: | 182.4 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 57.53000 |
| LogP: | 1.40940 |
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Specification
The Benzenepropanoic acid, 3-hydroxy-, with the CAS registry number of 621-54-5, is also known as m-Hydrocoumaric acid and 3-(m-Hydroxyphenyl)propionic acid. It belongs to the product categories of Aromatic Propionic Acids; API Intermediates. Its EINECS registry number is 210-692-8. This chemical's molecular formula is C9H10O3 and molecular weight is 166.17. What's more, its IUPAC name is 3-(3-Hydroxyphenyl)propanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant.
Physical properties about Benzenepropanoic acid, 3-hydroxy- are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4) ACD/LogD (pH 7.4): -1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 43.88 cm3; (15)Molar Volume: 131.8 cm3; (16)Polarizability: 17.39×10-24 cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 182.4 °C; (20)Enthalpy of Vaporization: 63.26 kJ/mol; (21)Boiling Point: 354.5 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-05 mmHg at 25 °C; (23)Melting Point: 111 °C.
Preparation: this chemical is prepared by 3-Hydroxy-trans-cinnamic acid. This reaction will need reagent H2, catalyst 5 % Pd-C and solvent Ethanol. The reaction time is 2 hours. The yield is about 94 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 3-(3-Hydroxy-phenyl)-propionic acid methyl ester. This reaction needs reagent H2SO4. Other condition of this reaction is reaction time of 6 hours at 20 °C. The yield is about 88 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCc1cc(O)ccc1
(2) InChI: InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
(3) InChIKey: QVWAEZJXDYOKEH-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 308mg/kg (308mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 325, 1982. |
| mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 325, 1982. |