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| Name |
( )-Dibenzoyl-D-tartaricacidmonohydrate |
EINECS | 241-097-1 |
| CAS No. | 80822-15-7 | Density | N/A |
| PSA | 136.43000 | LogP | 1.54250 |
| Solubility | Soluble in methanol. Slightly soluble in water. | Melting Point |
150-153 °C |
| Formula | C18H14O8.H2O | Boiling Point | 606.6 °C at 760 mmHg |
| Molecular Weight | 376.32 | Flash Point | 221.8 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 37/39-26 | Risk Codes | 36 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Butanedioicacid, 2,3-bis(benzoyloxy)-, monohydrate, (2S,3S)- (9CI); |
( )-Dibenzoyl-D-tartaricacidmonohydrate Synthetic route
| Conditions | Yield |
|---|---|
| Reflux; optical yield given as %ee; | 87% |
| Conditions | Yield |
|---|---|
| In methanol for 3h; Reflux; Resolution of racemate; | 83% |
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
| Conditions | Yield |
|---|---|
| In ethyl acetate; acetone | |
| In ethyl acetate; acetone |
- 4870-65-9
2-bromophenylacetic acid
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
| Conditions | Yield |
|---|---|
| In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
- 3381-73-5
2-bromo-2-(4-chlorophenyl)acetic acid
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
- 75-05-8
acetonitrile
| Conditions | Yield |
|---|---|
| In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
- 6046-93-1
copper(II) acetate monohydrate
- 109904-41-8
rac-α-chloro-2-chlorophenylacetic acid
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
- 75-05-8
acetonitrile
| Conditions | Yield |
|---|---|
| In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7-14 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
- 75-05-8
acetonitrile
| Conditions | Yield |
|---|---|
| In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7-14 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
- 256398-61-5
(R)-α-bromo-2-chlorophenylacetic acid
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
| Conditions | Yield |
|---|---|
| In ethanol; water EtOH-H2O (3:1), 40°C, 1 day; cooling to -10°C; elem. anal.; |
- 256398-61-5
(R)-α-bromo-2-chlorophenylacetic acid
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
- 75-05-8
acetonitrile
| Conditions | Yield |
|---|---|
| In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 30 min; |
- 29270-30-2
α-bromo-2-chlorophenyl acetic acid
- 6046-93-1
copper(II) acetate monohydrate
- 80822-15-7
(+)-dibenzoyl-D-tartaric acid monohydrate
- 75-05-8
acetonitrile
| Conditions | Yield |
|---|---|
| In acetonitrile soln. D-O,O'-dibenzoyltartaric acid*H2O, α-halocarboxylic acid, and Cu(OAc)2*H2O in MeCN was stirred at 25-50°C for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; | |
| In water; acetonitrile soln. D-O,O'-dibenzoyltartaric acid*H2O, α-halocarboxylic acid, and Cu(OAc)2*H2O in aq. MeCN was stirred at 40°C for 5 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; |
( )-Dibenzoyl-D-tartaricacidmonohydrate Specification
The ( )-Dibenzoyl-D-tartaricacidmonohydrate, with the CAS registry number 80822-15-7, is also known as (2S,3S)-2,3-Bis(benzoyloxy)succinic acid hydrate (1:1). It belongs to the product categories of Pharmaceutical Intermediates; Fine Chemical & Intermediates; Chiral; API; Carboxylic Acids (Chiral); Chiral Building Blocks; for Resolution of Bases; Optical Resolution; Synthetic Organic Chemistry; Chiral Chemicals; Hydroxy Acids & Deriv.; Chiral Compound. Its EINECS registry number is 241-097-1. This chemical's molecular formula is C18H16O9 and molecular weight is 376.31. What's more, its IUPAC name is called (2S,3S)-2,3-Dibenzoyloxybutanedioic acid hydrate. It should be stored in a cool, dry and well-ventilated place.
Physical properties about ( )-Dibenzoyl-D-tartaricacidmonohydrate are: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 105.2 Å2; (7)Flash Point: 221.8 °C; (8)Enthalpy of Vaporization: 94.8 kJ/mol; (9)Boiling Point: 606.6 °C at 760 mmHg; (10)Vapour Pressure: 1.45E-15 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should 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.O
(2) InChI: InChI=1S/C18H14O8.H2O/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);1H2/t13-,14-;/m0./s1
(3) InChIKey: DXDIHODZARUBLA-IODNYQNNSA-N
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