(+)-Dibenzoyl-D-tartaric acid monohydrate structure

3D Mol Similar

(+)-Dibenzoyl-D-tartaric acid monohydrate

Iupac Name：(2S,3S)-2,3-dibenzoyloxybutanedioic acid;hydrate

CAS No.：80822-15-7

Molecular Weight：376.34

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1. Names and Identifiers

1.1 Name: (+)-Dibenzoyl-D-tartaric acid monohydrate
1.2 Synonyms: (+)-Dibenzoyl-D-tartaric (+)-DIBENZOYL-D-TARTARIC ACID H2O (+)-O,O''-DIBENZOYL-D-WEINSUREMONOHYDRAT (2S,3S)-2,3-Bis(benzoyloxy)succinic acid hydrate (1:1) 2,3-di-o-benzoyl-d-tartaric acid hydrate Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-, hydrate (1:1) D-(+)-DBTA.2H2O D-DBTA DIBENZOYL-D-TARARIC ACID MOTOHYDRATE Di-Benzoyl-D-Tartaric acid Anhydrous (17026-42-5) DIBENZOYL-D-TARTARIC ACID MONOHYDRATE Di-Benzoyl-D-Tartaric acid Monohydrate (80822-15-7) DIBENZOYL-D-TARTRICACID MONOHYDRATE D-O,O'-dibenzoyltartaric acid hydrate EINECS 241-097-1 MFCD00150722 O,O'-dibenzoyl-Dg-tartaric acid,monohydrate O,O'-Dibenzoyl-Dg-weinsaeure,Monohydrat O,O'-Dibenzoyl-I-Tartaric acid Anhydrous

1.3 CAS No.: 80822-15-7

1.4 CID: 11667949

1.5 EINECS(EC#): 241-097-1

1.6 Molecular Formula: C18H16O9 (isomer)

1.7 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

1.8 InChkey: DXDIHODZARUBLA-IODNYQNNSA-N

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.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.O

2. Properties

3.1 Melting point: 150-153℃

3.1 Boiling point: 606.6°C at 760 mmHg

3.1 Refractive index: 109 ° (C=1, EtOH)

3.1 Flash Point: 221.8°C

3.1 Precise Quality: 376.07900

3.1 PSA: 136.43000

3.1 logP: 1.54250

3.1 Appearance: off-white crystalline powder

3.2 Chemical Properties: white to light yellow crystal powde (+)-Dibenzoyl-D-tartaric acid monohydrateSupplier

3.3 Color/Form: White to Yellow Solid

3.4 Water Solubility: slightly soluble

3. Use and Manufacturing

4.1 Storage: Ambient temperatures.

4. Safety and Handling

5.1 Hazard Codes: Xi

5.1 Risk Statements: R36

5.1 Safety Statements: S26;S37/39

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. Other Information

6.0 Usage: (+)-Dibenzoyl-D-tartaric acid monohydrate is used as a chiral separation and racemization agent for amines. It is also used as a pharmaceutical raw material.

6.1 BRN: 6121616

6.2 Chemical Properties: white to light yellow crystal powde

7. Computational chemical data

Molecular Weight：376.34g/mol
Molecular Formula：C₁₈H₁₆O₉
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：376.07943208
Monoisotopic Mass：376.07943208
Complexity：483
Rotatable Bond Count：9
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：9
Topological Polar Surface Area：128
Heavy Atom Count：27
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：2

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