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EX-36-343 structure
EX-36-343 structure

EX-36-343

CAS No.: 1271-42-7
Molecular Weight:230.0409
Modify Date.: 2022-04-13 05:10
1. Names and Identifiers
1.1 Name
EX-36-343
1.2 Synonyms

AK286902 AKOS024417965 n-(2-(2-(3-chlorobenzylidene)hydrazino)-2-oxoethyl)tetradecanamide n-(2-(2-(3-chlorobenzylidene)hydrazinyl)-2-oxoethyl)tetradecanamide

1.3 CAS No.
1271-42-7
1.4 CID
102080
1.5 Molecular Formula
C9H8ClF2N3 (isomer)
1.6 Inchi
InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-3,5H,(H,7,8);1-3H,4H2;/q2*-1;+2
1.7 InChkey
BXVLTNLCEUMARW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C=CC=[C-]1.C1=CC([C-]=C1)C(=O)O.[Fe+2]
1.9 Isomers Smiles
C1C=CC=[C-]1.C1=CC([C-]=C1)C(=O)O.[Fe+2]
2. Properties
3.1 Melting point
210℃
3.1 Vapour pressure
0.016mmHg at 25°C
3.1 Precise Quality
230.00300
3.1 PSA
37.30000
3.1 logP
1.49530
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 WGK Germany
3
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)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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: 230.0409g/mol
  • Molecular Formula: C9H8ClF2N3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 230.003015
  • Monoisotopic Mass: 230.003015
  • Complexity: 288
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 14
  • 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: 3
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAgAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAAACAAAAgCIACDSCAAAAAAgAAAICAEAAAgIAAAAAQAAQAAAQAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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