3-Phenylpropanoyl chloride

Basic Information

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CAS Number

645-45-4

Molecular Formula

C9H9ClO

Molecular Weight

168.62 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

−7-−5 °C

Boiling Point

225°C

Density

1.135 g/mL at 25 °C

Water Solubility

Soluble in water (reacts), and ether.

Flash Point

108 ºC

Refractive Index

n20/D 1.5265(lit.)

SMILES

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C1=CC=C(C=C1)CCC(=O)Cl

InChI

InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

MFEILWXBDBCWKF-UHFFFAOYSA-N

LogP

2.3846000000000007

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

128

Safety Information

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GHS Hazard Pictograms

H314

H331

Hazard Statement

H314 Causes severe skin burns and eye damage
Skin corrosion/irritation

H331 Toxic if inhaled
Acute toxicity, inhalation

Hazard Class

Class 8 Class 8

Sensitiveness

Moisture Sensitive

Synonyms & References

English

.beta.-Phenylpropanoyl chloride
CCRIS 8627
NSC 2854
beta-phenyl-propionyl chloride
EINECS 211-443-6
STR02170
H0696
Benzenepropanoyl chloride
4-09-00-01762 (Beilstein Handbook Reference)
NS00021310
EN300-266357
BP-10954
AKOS009156897
3-Phenylpropanoyl chloride
CS-0009936
3-phenyl-propanoyl chloride
Hydrocinnamoyl chloride
MFCD00000748
645-45-4
BRN 0742586
W-104828
phenylpropionylchloride
Hydrocinnamoylchloride
3-phenyl propanoyl chloride
3-Phenylpropionyl chloride
InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
AI3-18968
beta-(phenyl)propionyl chloride
SCHEMBL5864
Dihydrocinnamoyl chloride
.beta.-Phenylpropionyl chloride

MDL Number

MFCD00000748

Customs Code

29163900

FAQ

What is 3-Phenylpropanoyl chloride (CAS: 645-45-4)?

3-Phenylpropanoyl chloride (CAS: 645-45-4) is an organic compound with the chemical formula C9H9ClO. It is a colorless liquid known for its reactivity with water, producing hydrogen chloride gas and heat. As an acyl chloride, it exhibits strong electrophilic properties, making it a key intermediate in synthetic chemistry. Its molecular structure includes a phenyl group attached to a propanoyl chloride functional group.

What are the main uses of 3-Phenylpropanoyl chloride (CAS: 645-45-4)?

3-Phenylpropanoyl chloride (CAS: 645-45-4) is widely used in the pharmaceutical industry for synthesizing drugs and active pharmaceutical ingredients (APIs). It also serves in polymer science for modifying polymer chains and in the food industry as a flavoring agent. Additionally, it is employed in research for organic synthesis and as a precursor in creating various chemical derivatives.

Is 3-Phenylpropanoyl chloride (CAS: 645-45-4) safe?

3-Phenylpropanoyl chloride (CAS: 645-45-4) requires careful handling due to its toxicity. Inhalation or ingestion can cause respiratory and gastrointestinal irritation. Safety standards emphasize using personal protective equipment (PPE) like gloves, goggles, and lab coats. It should be stored in a well-ventilated area and handled in a fume hood to minimize exposure risks.

How should 3-Phenylpropanoyl chloride (CAS: 645-45-4) be stored?

3-Phenylpropanoyl chloride (CAS: 645-45-4) should be stored in a cool, dry, and dark place at temperatures below 25°C. It requires airtight containers made of glass or high-density polyethylene (HDPE) to prevent moisture exposure. Avoid direct light and incompatible materials to ensure stability. Maintain low humidity levels to prevent hydrolysis and degradation of the compound.