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Home> Hot Product Listed Z   > ZINC11768228
482-89-3 structure

ZINC11768228

Iupac Name:(2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
CAS No.:482-89-3
Molecular Weight:262.268
Molecular Formula:C21H27N3O4S (isomer)
Names and Identifiers
Synonyms

2,4-dichloro-n-(3-(7-methyl-5-oxo-5h-thiazolo[3,2-a]pyrimidin-3-yl)phenyl)benzamide AKOS024502339 F5243-0072 MCULE-6090326268 MOLPORT-005-300-179 sr-01000921582 SR-01000921582-1 VU0638551-1

Inchi
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+
InChkey
COHYTHOBJLSHDF-BUHFOSPRSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C(=C3C(=O)C4=CC=CC=C4N3)N2
Isomers Smiles
C1=CC=C2C(=C1)C(=O)/C(=C\3/C(=O)C4=CC=CC=C4N3)/N2
Properties
Melting Point
390-392℃ (dec.)
Vapour
1.27E-06mmHg at 25°C
Refractive Index
1.709
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
PackingGroup
I
Transport
50kgs
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 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
DyStar Colours Distribution GmbH 2010
DyStar Colours Distribution GmbH 2014
Intertek Deutschland GmbH CJTC 2011
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:262.268g/mol
  • Molecular Formula:C21H27N3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:262.074
  • Monoisotopic Mass:262.074
  • Complexity:453
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgBQAAAHgAQAAAADAyBmAAwwILAAACI AqRSQACCAAAlAgAIiAGAZMgIIDrAlbGEIYhgkADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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