(-)-Dibenzoyl-L-tartaric acid monohydrate structure

3D Mol Similar

(-)-Dibenzoyl-L-tartaric acid monohydrate

Iupac Name：(2R,3R)-2,3-dibenzoyloxybutanedioate

CAS No.: 62708-56-9

Molecular Weight：356.3

Modify Date.: 2023-02-18 05:15

Introduction: Widely used for chiral resolution of racemic amine compounds View more+

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1. Names and Identifiers

1.1 Name: (-)-Dibenzoyl-L-tartaric acid monohydrate
1.2 Synonyms: (-)-Dibenzoyl-L-tartaricacidmonohydrate (-)-O,O'-Dibenzoyl-L-tartaric acid hydrate (2r,3r)-2,3-bis(benzoyloxy)butanedioate (2R,3R)-2,3-Bis(benzoyloxy)succinate (2r,3r)-2,3-dibenzoyloxybutanedioate (2R,3S)-2,3-Bis(benzoyloxy)succinate (2S,3S)-2,3-dibenzoyloxybutanedioate 2-o,3-o-dibenzoyl-l-tartaric acid dianion A22878 AC1LU7T9 AN-12991 bdbm36076 Butanedioic acid, 2,3-bis(benzoyloxy)-, hydrate (1:1), (2R,3R)- Butanedioic acid, 2,3-bis(benzoyloxy)-, ion(2-), (2R,3R)- Butanedioic acid, 2,3-bis(benzoyloxy)-, ion(2-), (2R,3S)- Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, [R-(R*,R*)]- CJ-24349 Dibenzoyl-D-tartaric acid monohydrate Dibenzoyl-L-tartaric acid monohydrate L-(-)-DBTA.H20 L-DBTA（H2O）/(-)-Dibenzoyl-L-tartaric acid monohydrate O,O′-(2R,3R)-Dibenzoyltartaric acid monohydrate O,O′-Dibenzoyl-(2R,3R)-tartaric acid monohydrate o,o'-dibenzoyl-d-tartaric acid anhydrousdibenzoyl-l-tartaric acid monohydrate o,o'-dibenzoyl-l-tartaric acid

1.3 CAS No.: 62708-56-9

1.4 CID: 1549145

1.5 EINECS(EC#): 220-374-0

1.6 Molecular Formula: C18H12O8-2 (isomer)

1.7 Inchi: InChI=1S/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)/p-2/t13-,14-/m1/s1

1.8 InChkey: YONLFQNRGZXBBF-ZIAGYGMSSA-L

1.9 Canonical Smiles: C1=CC=C(C=C1)C(=O)OC(C(C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)[O-]

1.10 Isomers Smiles: C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)[O-]

2. Properties

2.1 Melting point: 88-90℃

2.1 Boiling point: 669.9 °C at 760 mmHg

2.1 Refractive index: -108.5 ° (C=1, EtOH)

2.1 Flash Point: 358.9 °C

2.1 Precise Quality: 356.05321734

2.1 PSA: 136.43000

2.1 logP: 1.54250

2.1 Appearance: white to light yellow crystal powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powde

2.4 Color/Form: White

2.5 Water Solubility: H2O: soluble

3. Use and Manufacturing

3.1 Purification Methods: Crystallise the acid from water (18g from 400 mL boiling H2O) and stir vigorously while cooling in order to obtain crystals; otherwise an oil will separate which solidifies on cooling. Dry it in a vacuum desiccator over KOH/H2SO4 (yield 16.4g) as monohydrate, m 88-89o. It crystallises from xylene as the anhydrous acid, m 173o (150-153o). It does not crystallise from *C6H6, toluene, *C6H6/pet ether (oil), or CHCl3/pet ether. [Butler & Cretcher J Am Chem Soc 55 2605 1933, Acs et al. Tetrahedron 41 2465 1985, R(+) Beilstein 9 IV 557, S(-) Beilstein 9 III 870.] (-)-Dibenzoyl-L-tartaric acid monohydrateSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H319

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: WW8070000

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Other Information

7.0 Usage: (-)-Dibenzoyl-L-tartaric acid is used as an intermediate in pharmaceutical and agro chemical industries. It is used as chiral auxiliary in organic synthesis and as a resolution agent in the synthesis of rameleton.

8. Computational chemical data

Molecular Weight: 356.3g/mol
Molecular Formula: C₁₈H₁₂O₈-₂
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 356.05321734
Monoisotopic Mass: 356.05321734
Complexity: 472
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 133
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADBSgmAIwCIAABACIAiDSCAICAAAkAAAIiAFACMgJJjaANRyCMQAl4AEKqYfLyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Purity 99% Dibenzoyl-L-Tartaric Acid Monohydrate (L-DBTA) CAS 62708-56-9