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Home> Hot Product Listed S   > STK449113
32634-66-5 structure

STK449113

Iupac Name:(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CAS No.:32634-66-5
Molecular Weight:386.35
Molecular Formula:C18H10CLN3O3S (isomer)
Names and Identifiers
Synonyms

2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid AC1MPAAG AK327818 AKOS003295601 ALBB-000635 BBL017495 CTK6G9837 MCULE-2092998227 mfcd03075082 MOLPORT-001-624-820 R6457 ST50831562 TR-051106 ZINC2755141 zx-an000628

Inchi
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1
InChkey
CMIBUZBMZCBCAT-HZPDHXFCSA-N
Canonical Smiles
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
Properties
Melting Point
169-171 °C(lit.)
Refractive Index
-139 ° (C=1, EtOH)
Alpha
-142 o (C=10, ETOH)
HS Code
29181300
Safety and Handling
Risk Statements
36/37/38
Safety Statements
22-24/25-36/37-26
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  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
CU Chemie Uetikon GmbH 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:386.35g/mol
  • Molecular Formula:C18H10CLN3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:386.1
  • Monoisotopic Mass:386.1
  • Complexity:533
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:127A^2
  • Heavy Atom Count:28
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyCIAABgCI AiDSCAICAAAkAAAIiAFACMgJJjaANRyCcQAl4AELqYfLyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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