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Home> Encyclopedia > Hot Product Listed 5   > 5-Benzothiazolesulfonicacid, 2-[2-[4-[ethyl(phenylmethyl)amino]-2-methylphenyl]diazenyl]-
81868-13-5 structure

5-Benzothiazolesulfonicacid, 2-[2-[4-[ethyl(phenylmethyl)amino]-2-methylphenyl]diazenyl]-

Iupac Name:2-(7-chloro-1H-indol-3-yl)ethanamine;hydrochloride
CAS No.:81868-13-5
EINECS(EC#): 610-579-7
Molecular Weight:231.12
Molecular Formula:C20H34O2 (isomer)
Names and Identifiers
Synonyms

5-Benzothiazolesulfonicacid, 2-[[4-[ethyl(phenylmethyl)amino]-2-methylphenyl]azo]- (9CI)

Inchi
InChI=1S/C10H11ClN2.ClH/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9;/h1-3,6,13H,4-5,12H2;1H
InChkey
TXIDBOZNQRWNOE-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C(=C1)Cl)NC=C2CCN.Cl
Properties
Density
1.54
Boiling Point
414.4°Cat760mmHg
Flash Point
199.1°C
Computational chemical data
  • Molecular Weight:231.12g/mol
  • Molecular Formula:C20H34O2
  • Compound Is Canonicalized:True
  • Exact Mass:230.038
  • Monoisotopic Mass:230.038
  • Complexity:174
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:41.8A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAIQAAAADArBHiQ8wPLJkACg AzRnRACCgCAxBSAI2aAoRpgIIOLBk5HEIAhgkADIyAcQgMAOgAAAIAACABAAAABAAAQAIAAAAAAA AA==
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