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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