4-Chloropropiophenone

CAS Number: 6285-05-8

Molecular Formula: C9H9ClO

Purity: 99.97%

About 4-Chloropropiophenone

4-Chloropropiophenone (CH, CIO) is a high-purity, para-substituted aromatic ketone engineered to serve as a versatile synthetic intermediate across advanced organic synthesis, medicinal chemistry, and regulated agrochemical manufacturing. Our advanced chemical refinement process utilises optimised Lewis acid catalyst c...

Synonyms

null
C9H9ClO
ACMC-1BAHQ
4/'-Chloropropiophenone
4 -Chloropropiophenone

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4-Chloropropiophenone Specifications

CAS Number

6285-05-8

Molecular Formula

C9H9ClO

Molecular Weight

168.62 g/mol

IUPAC Name

1-(4-chlorophenyl)propan-1-one

Canonical SMILES

C1[C@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@@H](CO3)C4=CC=CC=C4)C5=CC=CC=C5

InChI Key

ADCYRBXQAJXJTD-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

UNII Code

26AY8WJA1E

DSSTox Substance ID

DTXSID1048203

EINECS Number

228-511-6

MDL Number

MFCD00000626

HSN No

29147090 / 29147990

CAS Number

6285-05-8

Molecular Formula

C9H9ClO

Molecular Weight

168.62 g/mol

IUPAC Name

1-(4-chlorophenyl)propan-1-one

Canonical SMILES

C1[C@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@@H](CO3)C4=CC=CC=C4)C5=CC=CC=C5

InChI Key

ADCYRBXQAJXJTD-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

UNII Code

26AY8WJA1E

DSSTox Substance ID

DTXSID1048203

EINECS Number

228-511-6

MDL Number

MFCD00000626

HSN No

29147090 / 29147990

Molecular Weight

168.62 g/mol

XLogP3

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

168.0341926 Da

Monoisotopic Mass

168.0341926 Da

Melting Point (Experimental)

37.3°C

Boiling Point (Experimental)

132°C

Density (Predicted)

1.128±0.06 g/cm3 Temp: 25 °C; Press: 760 Torr

Functional Groups

Aryl ketone, Halogenated aromatic, Para-substituted benzene

Solubility Profile

Soluble in chloroform, ethyl acetate, and methanol; insoluble in water

Yield

71.38%

Purity

99.97%

GHS Hazard Statements

H302 (16.7%): Harmful if swallowed H315 (100%): Causes skin irritation H317 (16.7%): May cause an allergic skin reaction H319 (100%): Causes serious eye irritation H335 (16.7%): May cause respiratory irritation

Hazard Classes and Categories

Acute Tox. 4 (16.7%) Skin Irrit. 2 (100%) Skin Sens. 1 (16.7%) Eye Irrit. 2A (100%) STOT SE 3 (16.7%)

Application 1

Featuring dual reactive sites - an electrophilic carbonyl carbon and an aromatic chloro handle - this strategic intermediate directly addresses the high-intent formulation and scale-up criteria of global pharmaceutical and fine chemical manufacturing sectors

(API) Intermediate

Serves as a vital core building block for synthesizing CNS-active agents, muscle relaxants, anti-arrhythmic drugs, and various therapeutic amine derivatives via reductive amination or nucleophilic substitution

Agrochemical Active Synthesis

Extensively utilised as a key precursor in formulating high-efficiency triazole fungicides, selective herbicides, and specialised plant protection chemicals

Custom Heterocyclic Scaffold Building

Deployed in fine-chemical research to construct functionalised indoles, imidazoles, and fused aromatic heterocycles through targeted condensation and cyclisation pathways