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Home> Hot Product Listed 3   > 3,3'-(Decamethylene)bis(benzothiazole-3-ium)
617-45-8 structure

3,3'-(Decamethylene)bis(benzothiazole-3-ium)

Iupac Name:2-aminobutanedioic acid
CAS No.:617-45-8
Molecular Weight:133.103
Molecular Formula:C15H14CLNO2 (isomer)
Names and Identifiers
Synonyms

3,3'-(1,10-Decanediyl)bis(benzothiazol-3-ium) 3-[10-(1,3-benzothiazol-3-ium-3-yl)decyl]-1,3-benzothiazol-3-ium AC1L2WT1

Inchi
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
InChkey
CKLJMWTZIZZHCS-UHFFFAOYSA-N
Canonical Smiles
C(C(C(=O)O)N)C(=O)O
Properties
Melting Point
300℃
HS Code
29224995
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22;S24/25
Transport
25kgs
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
Flamma S.p.a. 2013
Gedeon Richter Plc. 2013
Huvepharma Italia s.r.l. 2016
more >
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:133.103g/mol
  • Molecular Formula:C15H14CLNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.8
  • Exact Mass:133.038
  • Monoisotopic Mass:133.038
  • Complexity:133
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAI AACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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