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| CAS No.: | 2743-38-6 |
|---|---|
| Name: | Dibenzoyl-L-tartaric acid |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C18H14O8 |
| Molecular Weight: | 358.304 |
| Synonyms: | Butanedioicacid, 2,3-bis(benzoyloxy)-, [R-(R*,R*)]-;Tartaric acid, dibenzoate (6CI);Tartaric acid, dibenzoate, (-)- (8CI);(-)-2,3-Dibenzoyl-L-tartaric acid;(-)-Dibenzoyl-L-tartaric acid;(-)-O,O'-Dibenzoyl-L-tartaric acid;2,3-Bis(benzoyloxy)tartaric acid;(2R,3R)-Di-O-benzoyltartaric acid;(R,R)-O,O'-Dibenzoyltartaric acid;2,3-Di-O-benzoyl-L-tartaric acid;2,3-Dibenzoyl-L-tartaric acid;(-)-Dibenzoyl-L(+)-tartaric acid;L-(-)-Dibenzoyltartaricacid;L-Dibenzoyltartaric acid;O,O'-Dibenzoyl-(2R,3R)-tartaric acid;O2,O3-Dibenzoyl-L-tartaricacid; |
| EINECS: | 220-374-0 |
| Density: | 1.438 g/cm3 |
| Melting Point: | 152-155 °C(lit.) |
| Boiling Point: | 606.6 °C at 760 mmHg |
| Flash Point: | 221.8 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | Odorless white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36 |
| Safety: | 26-36 |
| PSA: | 127.20000 |
| LogP: | 1.60680 |
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Specification
The CAS registry number of Dibenzoyltartaric acid is 2743-38-6. Its EINECS registry number is 220-374-0. The IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid. In addition, the molecular formula is C18H14O8 and the molecular weight is 358.30. It is also called butanedioicacid, 2,3-bis(benzoyloxy)-, (2R,3R)-. What's more, it is a kind of white to light yellow crystal powder and belongs to the classes of Pharmaceutical Intermediates; Fine Chemical & Intermediates; Chiral Compounds; Anilines, Amides & Amines; Bromine Compounds; Carboxylic Acids (Chiral); Chiral Building Blocks; Synthetic Organic Chemistry; Hydroxy Acids & Deriv.; Chiral Compound. Moreover, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 105.2 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 86.31 cm3; (15)Molar Volume: 249.1 cm3; (16)Polarizability: 34.21 ×10-24cm3; (17)Surface Tension: 65.9 dyne/cm; (18)Density: 1.438 g/cm3; (19)Flash Point: 221.8 °C; (20)Enthalpy of Vaporization: 94.8 kJ/mol; (21)Boiling Point: 606.6 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-15 mmHg at 25°C.
Preparation of Dibenzoyltartaric acid: it can be prepared by di-O-benzoyl-DL-threaric acid-anhydride. This reaction will need reagent aq. HCl. The reaction time is 3.5 hours at reaction temperature of 80-85 °C. The yield is about 94%.
Uses of Dibenzoyltartaric acid: it can react with (+/-)-a-(3,5-dimethylphenyl)ethylamine to get (S)-a-(3,5-dimethylphenyl)ethylamine L-O,O'-dibenzoyltartrate. This reaction will need solvents ethanol and H2O. The yield is about 78% by heating.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. When you are using it, wear suitable protective clothing. 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[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c2ccccc2
(2)InChI: InChI=1/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m1/s1
(3)InChIKey: YONLFQNRGZXBBF-ZIAGYGMSBP