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GNE-8324; GNE 8324; GNE8324 structure
GNE-8324; GNE 8324; GNE8324 structure

GNE-8324; GNE 8324; GNE8324

Iupac Name:3-phenylpropanoyl chloride
CAS No.: 645-45-4
Molecular Weight:168.62
Modify Date.: 2022-04-01 15:31
1. Names and Identifiers
1.1 Name
GNE-8324; GNE 8324; GNE8324
1.2 Synonyms

4H,6H-Cyclopenta[4,5]thiazolo[3,2-a]pyrimidin-4-one, 2-[[ethyl(4-fluorophenyl)amino]methyl]-7,8-dihydro- GNE 8324 GNE8324

1.3 CAS No.
645-45-4
1.4 CID
64801
1.5 Molecular Formula
C24H29N7O (isomer)
1.6 Inchi
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
1.7 InChkey
MFEILWXBDBCWKF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CCC(=O)Cl
1.9 Isomers Smiles
C1=CC=C(C=C1)CCC(=O)Cl
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
-7--5℃
3.1 Boiling point
532.3±60.0 °C(Predicted)
3.1 Refractive index
1.526-1.528
3.1 Precise Quality
168.03400
3.1 PSA
17.07000
3.1 logP
2.38460
3. Safety and Handling
4.1 Symbol
GHS05, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R20;R34
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Packing Group
II
4.1 Hazard Class
8
4.1 Hazard Declaration
H314-H331
4.1 RIDADR
UN 3265 8
4.1 Caution Statement
P261-P280-P305 + P351 + P338-P310
4.1 WGK Germany
3
4.1 RTECS
MW5652395
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 168.62g/mol
  • Molecular Formula: C24H29N7O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 168.0341926
  • Monoisotopic Mass: 168.0341926
  • Complexity: 128
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 11
  • 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: AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAKAmAAwAIAAAACIAmBaAAACAAAgAAAIiAEAAogIIDKBERCAIAAggAAIiAcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation