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Home> Hot Product Listed M   > MLS000588374
6974-32-9 structure

MLS000588374

Iupac Name:[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CAS No.:6974-32-9
Molecular Weight:504.48500
Molecular Formula:C10H10I2O2 (isomer)
Names and Identifiers
Synonyms

2-oxo-2-phenylethyl 4-(n-(furan-2-ylmethyl)sulfamoyl)benzoate 2-oxo-2-phenylethyl 4-[(furan-2-ylmethyl)sulfamoyl]benzoate 2-oxo-2-phenylethyl 4-{[(2-furylmethyl)amino]sulfonyl}benzoate 4-[(furan-2-ylmethyl)-sulfamoyl]-benzoic acid 2-oxo-2-phenyl-ethyl ester AB00552194-06 AC1LTTKH AKOS000806569 CHEMBL1487108 F0238-0060 HMS2509K14 MOLPORT-001-637-529 OPREA1_481259 OPREA1_507276 phenacyl 4-(furan-2-ylmethylsulfamoyl)benzoate smr000212183 sr-01000216844 SR-01000216844-1 ST50775858 STK806662 STOCK2S-35663 Z18678673 ZINC1470022

Inchi
InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m1/s1
InChkey
GCZABPLTDYVJMP-CBUXHAPBSA-N
Canonical Smiles
CC(=O)OC1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
Isomers Smiles
CC(=O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=
C3)OC(=O)C4=CC=CC=C4
Properties
Melting Point
128-130ºC
Refractive Index
1.61
Alpha
24.4 º (C=1, PYRIDINE)
Safety and Handling
Risk Statements
R36/38
Safety Statements
S22-S24/25
Transport
20kgs
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6974-32-9 EC: MLS000588374 ·ECHA C&L Inventory for CAS: CAS: 6974-32-9 EC: MLS000588374
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:504.48500g/mol
  • Molecular Formula:C10H10I2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.6
  • Exact Mass:504.142
  • Monoisotopic Mass:504.142
  • Complexity:794
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:114A^2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:4
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAABUAAAGgAAAAAADBSwmAMyCIAABACI AiDSCAACAAAkAAAIiAEACMgZJjKANRiiMQAlwAEOqYfI6CiOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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