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

(+)-Dibenzoyl-D-tartaric acid monohydrate

Iupac Name:(2S,3S)-2,3-dibenzoyloxybutanedioic acid;hydrate
CAS No.:80822-15-7
Molecular Weight:376.34
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

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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