Encyclopedia / Agrochemical Intermediates / Organic Intermediate

1-(4-AMINO-3-CHLORO-PHENYL)-ETHANONE

CAS：6953-83-9
MW:169.608
MF：C8H8ClNO

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Names and ldentifier
Properties
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-(4-AMINO-3-CHLORO-PHENYL)-ETHANONE

1.2 Synonyms: 1-(4-amino-3-chlorophenyl)ethan-1-one; 1-(4-Amino-3-chlorophenyl)ethanone; 1-(4-Amino-3-dimethylaminomethyl-phenyl)-ethanone; 2-chloro-3-aminoacetophenone; 3-Chlor-4-amino-acetophenon; 3'-chloro-4'-aminoacetophenone; 4-AMINO-3-CHLOROACETOPHENONE; Ethanone, 1- (4-amino-3-chlorophenyl)-; Ethanone, 1-(4-amino-3-chlorophenyl)-; Ethanone, 1-?(4-?amino-?3-?chlorophenyl)?-;

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1.3 CAS No.: 6953-83-9

1.4 CID: 236801

1.5 Molecular Formula: C8H8ClNO

1.6 Inchi: InChI=1S/C8H8ClNO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3

1.7 InChkey: VGVXDPRCTIRHOO-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)C1=CC(=C(C=C1)N)Cl

1.9 Isomers Smiles: CC(=O)C1=CC(=C(C=C1)N)Cl

2. Properties

2.1 pKa: 0.22±0.10(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

5. Synthesis Route

6953-83-9Total: 6 Synthesis Route

99-92-3 281 Suppliers

6953-83-9 7 Suppliers

533-17-5 27 Suppliers

6953-83-9 7 Suppliers

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6. Precursor and Product

precursor:

99-92-3

2642-63-9

533-17-5

91238-44-7

2401-21-0

54839-95-1

product:

116686-84-1

116686-15-8

7. Computed Properties

Molecular Weight：169.608g/mol
Molecular Formula：C₈H₈ClNO
Compound Is Canonicalized：True
XLogP3-AA：169.0294416
Monoisotopic Mass：169.0294416
Complexity：160
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：43.1
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：AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADA6BmCAywIBAAACIAqRSQACCAAAkBwAIiAEAZsgIIDKBl5GAIQBgkAAIyYcYiYCeCAAAIAAAABAQAABAAAAAIAAAAAAAAA==