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1,2-Ethanediylbis(imino-2,1-ethanediyl) (9Z)-octadecenate dihydrochloride structure
1,2-Ethanediylbis(imino-2,1-ethanediyl) (9Z)-octadecenate dihydrochloride structure

1,2-Ethanediylbis(imino-2,1-ethanediyl) (9Z)-octadecenate dihydrochloride

Iupac Name:2-(1H-indol-3-yl)acetic acid
CAS No.:87-51-4
Molecular Weight:175.187
1. Names and Identifiers
1.1 Name
1,2-Ethanediylbis(imino-2,1-ethanediyl) (9Z)-octadecenate dihydrochloride
1.2 CAS No.
87-51-4
1.3 CID
802
1.4 Molecular Formula
C11H12FNO2 (isomer)
1.5 Inchi
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
1.6 InChkey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
1.8 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
165-169℃
3.2 Vapour
6.52E-06mmHg at 25°C
3.3 Refractive Index
1.568
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 PackingGroup
II
4.4 Transport
25kgs
5. 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

6. Computational chemical data
  • Molecular Weight:175.187g/mol
  • Molecular Formula:C11H12FNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:175.063
  • Monoisotopic Mass:175.063
  • Complexity:205
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:13
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCAxAiAI2aE4ZJgIIPLAlZGEYAhk0AHIyAe82eOegAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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