3D Mol Similar

2',4'-Dichloroacetophenone

Iupac Name：1-(2,4-dichlorophenyl)ethanone

CAS No.: 2234-16-4

Molecular Weight：189.03864

Modify Date.: 2022-11-29 09:25

Introduction:

Colorless to yellow-brown solid

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1. Names and Identifiers

1.1 Name: 2',4'-Dichloroacetophenone
1.2 Synonyms: (2,4-Cl2-Ph)COMe 1-(2,4-Dichlorophenyl)ethan-1-one 1-(2,4-dichlorophenyl)-ethanon 1-(2,4-Dichlorophenyl)ethanone 2&lsquo,4&lsquo-Dichloroacetophenone 2&rsquo,4&rsquo-Dichloroacetophenone 2,4-Dichloracetophenone 2',4'-dichloro phenyl ethanone 2',4'-Dichloroacetop 2,4-Dichloroacetophenone 2,4-Dichlorophenyl methyl ketone 2,4-dichoroacetophenone 2,4-Dicloro actophenone 2`,4`-Dichloroacetophenone 2′,4′-Dichloroacetophenone 2″,4″-Dichloroacetophenone 2-Acetyl-5-chlorophenyl chloride Acetophenone, 2′,4′-dichloro- Acetophenone,2',4'-dichloro EINECS 218-780-8 Ethanone, 1-(2,4-dichlorophenyl)- Ketoconazole Impurity 5 Methyl 2,4-dichlorophenyl ketone MFCD00000581 NSC 33945 o,p-Dichloroacetophenone p-Chloro-2-chloroacetophenone

1.3 CAS No.: 2234-16-4

1.4 CID: 16693

1.5 EINECS(EC#): 218-780-8

1.6 Molecular Formula: C8H6Cl2O (isomer)

1.7 Inchi: InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3

1.8 InChkey: XMCRWEBERCXJCH-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)C1=C(C=C(C=C1)Cl)Cl

1.10 Isomers Smiles: CC(=O)C1=C(C=C(C=C1)Cl)Cl

2. Properties

2.1 Density: 1.32

2.1 Melting point: 29-34℃

2.1 Boiling point: 242℃

2.1 Refractive index: 1.5635

2.1 Flash Point: 131℃

2.1 Precise Quality: 187.98000

2.1 PSA: 17.07000

2.1 logP: 3.19600

2.1 Solubility: ca. 200 mg/L

2.2 Appearance: white to off-white crystals

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Colorless to yellow-brown solid 2',4'-Dichloroacetophenone Preparation Products And Raw materials Raw materials

2.5 Color/Form: Colorless to yellow-brown

2.6 Water Solubility: H2O: ca. 200 mg/L

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R22;R52/53

3.1 Safety Statements: S61

3.1 Hazard Declaration: H302-H318

3.1 RIDADR: 50

3.1 Caution Statement: P280-P305 + P351 + P338

3.1 WGK Germany: 2

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

Predict 1H proton NMR

gas

gas 2',4'-Dichloroacetophenone 2234-16-4

IR : liquid film

SOLUTION (10% IN CCl4 FOR 3800-1340 CM-1, 5% IN CS2 FOR 1340-400 CM-1)

Raman : 4880 A,200 M,powder

Mass

6. Synthesis Route

2234-16-4Total: 11 Synthesis Route

89-75-8 95 Suppliers

2234-16-4 278 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 12, p. 617,680
Yield: null

1475-13-4 12 Suppliers

2234-16-4 278 Suppliers

Literatures:
Chemical Communications, , vol. 49, # 72 p. 7908 - 7910
Yield: ~92%

4252-78-2 167 Suppliers

2234-16-4 278 Suppliers

Literatures:
Green Chemistry, , vol. 15, # 12 p. 3355 - 3359
Yield: ~91%

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7. Precursor and Product

precursor:

89-75-8

2631-72-3

2447-79-2

75-36-5

15289-82-4

917-64-6

541-73-1

4252-78-2

1475-13-4

924-50-5

2123-27-5

6574-98-7

product :

75717-77-0

54484-62-7

81234-40-4

24123-68-0

4252-78-2

93209-97-3

2274-66-0

94856-22-1

1475-13-4

71516-67-1

2123-27-5

874-42-0

2631-72-3

61397-56-6

58905-18-3

20444-01-3

1517-69-7

61397-58-8

58905-16-1

61671-51-0

18708-86-6

1445-91-6

19861-62-2

42136-28-7

50-84-0

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8. Other Information

8.0 Mesh Entry Terms: 2',4'-dichloroacetophenone

8.1 Manufacturing Info: Ethanone, 1-(2,4-dichlorophenyl)-: ACTIVE

9. Computational chemical data

Molecular Weight: 189.03864g/mol
Molecular Formula: C₈H₆Cl₂O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 187.9795702
Monoisotopic Mass: 187.9795702
Complexity: 158
Rotatable Bond Count: 1
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: AAADcYBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

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