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| CAS No.: | 611-72-3 |
|---|---|
| Name: | DL-Mandelic acid |
| Molecular Structure: | |
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| Formula: | C8H8O3 |
| Molecular Weight: | 152.15 |
| Synonyms: | DL-2-Hydroxy-2-phenylacetic acid;(+/-)-alpha-Hydroxyphenylacetic acid; |
| EINECS: | 210-277-1 |
| Density: | 1.322 g/cm3 |
| Melting Point: | 119-121 °C(lit.) |
| Boiling Point: | 321.827 °C at 760 mmHg |
| Flash Point: | 162.649 °C |
| Solubility: | 150 g/L (20℃) |
| Appearance: | Wihte crystal or crystal powder |
| Hazard Symbols: | R21/22:; |
| Risk Codes: | 21/22 |
| Safety: | 22-24/25 |
| PSA: | 57.53000 |
| LogP: | 0.80460 |
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Specification
The DL-Mandelic acid, with the CAS registry number 611-72-3, is also known as (+/-)-alpha-Hydroxyphenylacetic acid. It belongs to the product category of Fine Chemical & Intermediates. Its EINECS registry number is 202-007-6. This chemical's molecular formula is C8H8O3 and molecular weight is 152.15. What's more, its IUPAC name is called 2-Hydroxy-2-phenylacetic acid. It should be stored in a cool, dry and well-ventilated place. When you are dealing with this chemical, you should be very careful. This chemical is harmful in contact with skin and if swallowed. Therefore, you should avoid contacting with skin and eyes.
Physical properties about DL-Mandelic acid are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -3.12; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 38.904 cm3; (15)Molar Volume: 115.131 cm3; (16)Polarizability: 15.423×10-24 cm3; (17)Surface Tension: 60.47 dyne/cm; (18)Density: 1.322 g/cm3; (19)Flash Point: 162.649 °C; (20)Enthalpy of Vaporization: 59.501 kJ/mol; (21)Boiling Point: 321.827 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of DL-Mandelic acid: this chemical can be prepared by 2,2-dichloro-1-phenyl-ethanone. This reaction needs reagent NaOH at temperature of 120-125 °C. The reaction time is 3 hours. The yield is 50 %.
Uses of DL-Mandelic acid: it is used to produce other chemicals. For example, it can react with 4-methyl-aniline to get mandelic acid-p-toluidide. The reaction occurs with reagents N-(1-methanesulfonyl)benzotriazole, triethylamine and other condition of heating for 18 hours. The yield is 72 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(O)c1ccccc1
(2) InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
(3) InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | oral | 2gm/kg (2000mg/kg) | GASTROINTESTINAL: GASTRITIS LIVER: OTHER CHANGES GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 64, Pg. 79, 1940. |
| rat | LD50 | intramuscular | > 300mg/kg (300mg/kg) | Experimental Medicine and Surgery. Vol. 4, Pg. 223, 1946. | |
| rat | LD50 | intraperitoneal | 4100mg/kg (4100mg/kg) | Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973. | |
| rat | LDLo | oral | 3gm/kg (3000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 64, Pg. 79, 1940. |