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Home> Hot Product Listed 9   > 9L-735
86404-04-8 structure

9L-735

Iupac Name:(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one
CAS No.:86404-04-8
Molecular Weight:204.178
Molecular Formula:C12H10O2 (isomer)
Names and Identifiers
Synonyms

AC1MWZQS AKOS005104486 KS-00003G2S MCULE-4409454572 methyl 3,5-bis(3-chloro-2,2-dimethylpropanamido)benzoate methyl 3,5-bis[(3-chloro-2,2-dimethylpropanoyl)amino]benzenecarboxylate methyl 3,5-bis[(3-chloro-2,2-dimethylpropanoyl)amino]benzoate MOLPORT-002-882-851 ZINC3104475

Inchi
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
InChkey
ZGSCRDSBTNQPMS-UJURSFKZSA-N
Canonical Smiles
CCOC1=C(C(=O)OC1C(CO)O)O
Isomers Smiles
CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
Properties
Refractive Index
1.555
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
SCAS Europe S.A./N.V. 2016
TÜV SÜD Iberia S.A.U. (015) 2016
more >
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:204.178g/mol
  • Molecular Formula:C12H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.5
  • Exact Mass:204.063
  • Monoisotopic Mass:204.063
  • Complexity:259
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.2A^2
  • Heavy Atom Count:14
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCI AADQCAIACAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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