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AKOS003296281 structure
AKOS003296281 structure

AKOS003296281

Iupac Name:methyl (9Z,12Z)-octadeca-9,12-dienoate
CAS No.:112-63-0
Molecular Weight:294.479
1. Names and Identifiers
1.1 Name
AKOS003296281
1.2 Synonyms

3-(5-BROMO-1 H-BENZOIMIDAZOL-2-YL)-PHENYLAMINE Benzenamine, 3-(6-bromo-1H-benzimidazol-2-yl)-

1.3 CAS No.
112-63-0
1.4 CID
5284421
1.5 Molecular Formula
C19H15CL2NO6 (isomer)
1.6 Inchi
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
1.7 InChkey
WTTJVINHCBCLGX-NQLNTKRDSA-N
1.8 Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC
1.9 Isomers Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
2. Properties
3.1 Melting Point
?35 °C(lit.)
3.2 Vapour
9.04E-06mmHg at 25°C
3.3 Refractive Index
n20/D 1.462(lit.)
3. Safety and Handling
4.1 Risk Statements
R11
4.2 Safety Statements
23-24/25-62-61-60-33-29-16-9
4.3 Transport
UN 1206 3/PG 2
4. 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

5. Computational chemical data
  • Molecular Weight:294.479g/mol
  • Molecular Formula:C19H15CL2NO6
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.9
  • Exact Mass:294.255880323
  • Monoisotopic Mass:294.255880323
  • Complexity:279
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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