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Home> Hot Product Listed T   > T0509-4872
62708-56-9 structure

T0509-4872

Iupac Name:(2R,3R)-2,3-dibenzoyloxybutanedioate
CAS No.:62708-56-9
Molecular Weight:356.286
Molecular Formula:C29H24N4OS2 (isomer)
Names and Identifiers
Synonyms

MOLPORT-009-219-256 Z56843211 ZINC12600342

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
InChkey
YONLFQNRGZXBBF-ZIAGYGMSSA-L
Canonical Smiles
C1=CC=C(C=C1)C(=O)OC(C(C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)[O-]
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-]
Properties
Melting Point
88-90℃
Refractive Index
-108.5 ° (C=1, EtOH)
Alpha
-115 o (C=5, ETHANOL)
Safety and Handling
Risk Statements
R36
Safety Statements
S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 62708-56-9 EC: T0509-4872 ·ECHA C&L Inventory for CAS: CAS: 62708-56-9 EC: T0509-4872
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

Computational chemical data
  • Molecular Weight:356.286g/mol
  • Molecular Formula:C29H24N4OS2
  • Compound Is Canonicalized:True
  • Exact Mass:356.053
  • Monoisotopic Mass:356.053
  • Complexity:472
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:133A^2
  • 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: AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADBSgmAIwCIAABACI AiDSCAICAAAkAAAIiAFACMgJJjaANRyCMQAl4AEKqYfLyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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