3D Mol Similar

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

Request For Quotation

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

View all

5. Computational chemical data

Molecular Weight: 168.62g/mol
Molecular Formula: C_₂₄H_₂₉N_₇O
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

1787880-92-5 F6473-8324

730951-69-6 T0519-8324

1351761-44-8 GNE 7915

1536200-31-3 GNE-9605

1374828-69-9 GNE-0877

1362154-70-8 GNE 617

1449277-10-4 GNE-495

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