Cas no 645-45-4 (3-phenylpropanoyl chloride)

3-Phenylpropanoyl chloride (CAS 645-45-4) is an organochlorine compound with the formula C9H9ClO, commonly used as an acylating agent in organic synthesis. Its key advantages include high reactivity in nucleophilic substitution reactions, making it valuable for introducing the 3-phenylpropanoyl moiety into target molecules. The compound is particularly useful in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its aromatic phenyl group enhances stability while allowing for further functionalization. The chloride leaving group ensures efficient acylation under mild conditions. Proper handling under inert atmospheres is recommended due to its moisture sensitivity. It serves as a versatile intermediate in amide and ester formation.
3-phenylpropanoyl chloride structure
3-phenylpropanoyl chloride structure
Product Name:3-phenylpropanoyl chloride
CAS No:645-45-4
MF:C9H9ClO
MW:168.620161771774
MDL:MFCD00000748
CID:39407
PubChem ID:64801
Update Time:2025-05-19

3-phenylpropanoyl chloride Chemical and Physical Properties

Names and Identifiers

    • 3-Phenylpropanoyl chloride
    • 3-Phenylpropionyl chloride
    • 2-Diacetylamino-3,5-Dibromobenzyl Bromide
    • 2-Ethoxybenzyl Chloride
    • 3-Chloropropiophenone
    • benzenepropanoyl chloride
    • N-Acetyl-phe-lys
    • 3-PHENYLPROPIONIC ACID CHLORIDE
    • Hydrocinnamoyl chloride
    • Hydrocinnamoylchloride
    • Dihydrocinnamoyl chloride
    • Propionyl chloride, 3-phenyl-
    • beta-Phenylpropionyl chloride
    • beta-Phenylpropanoyl chloride
    • 3-phenyl-propionyl chloride
    • Hydrocinnamoyl chloride, 98%
    • .beta.-Phenylpropanoyl chloride
    • .beta.-Phenylpropionyl chloride
    • MFEILWXBDBCWKF-UHFFFAOYSA-N
    • 3-phen
    • CCRIS 8627
    • NSC 2854
    • NSC2854
    • NS00021310
    • phenyl propionyl chloride
    • beta-phenyl-propionyl chloride
    • phenylpropionylchloride
    • BRN 0742586
    • phenylpropionyl chloride
    • 3-phenyl propionyl chloride
    • F2190-0118
    • EINECS 211-443-6
    • 3-Phenyl propanoyl chlovide
    • 3-phenyl-propionic acid chloride
    • EN300-266357
    • beta-(phenyl)propionyl chloride
    • AKOS009156897
    • BP-10954
    • A904959
    • MFEILWXBDBCWKF-UHFFFAOYSA-
    • 3-phenyl-propanoyl chloride
    • H0696
    • 645-45-4
    • phenylpropanoyl chloride
    • NSC-2854
    • STR02170
    • CS-0009936
    • W-104828
    • 3-phenyl propanoyl chloride
    • 4-09-00-01762 (Beilstein Handbook Reference)
    • SCHEMBL5864
    • DTXSID4060947
    • FT-0616349
    • 3-Phenylpropionyl chloride, tech grade
    • InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
    • MFCD00000748
    • 69V26X8SZE
    • AI3-18968
    • DB-014323
    • DTXCID8044331
    • 3-Phenylpropionyl chloride; Benzenepropanoyl chloride
    • 3-phenylpropionylchloride
    • FP71880
    • 211-443-6
    • 3-phenylpropanoyl chloride
    • MDL: MFCD00000748
    • Inchi: 1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
    • InChI Key: MFEILWXBDBCWKF-UHFFFAOYSA-N
    • SMILES: ClC(CCC1C=CC=CC=1)=O
    • BRN: 0742586

Computed Properties

  • Exact Mass: 168.03400
  • Monoisotopic Mass: 168.034
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 3
  • Complexity: 128
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 17.1

Experimental Properties

  • Color/Form: Corrosive colorless liquid.
  • Density: 1.135?g/mL?at 25?°C(lit.)
  • Melting Point: ?7-?5?°C (lit.)
  • Boiling Point: 225°C(lit.)
  • Flash Point: 108 oC
  • Refractive Index: n20/D 1.5265(lit.)
  • Water Partition Coefficient: Soluble in water (reacts), and ether.
  • PSA: 17.07000
  • LogP: 2.38460
  • Sensitiveness: Moisture Sensitive
  • Solubility: Not determined.

3-phenylpropanoyl chloride Security Information

  • Symbol: GHS05 GHS06
  • Prompt:dangerous
  • Signal Word:Danger
  • Hazard Statement: H314,H331
  • Warning Statement: P261,P280,P305+P351+P338,P310
  • Hazardous Material transportation number:UN 3265 8/PG 2
  • WGK Germany:3
  • Hazard Category Code: 20-34
  • Safety Instruction: S26-S36/37/39-S45-S8-S30-S23
  • FLUKA BRAND F CODES:10-21
  • RTECS:MW5652395
  • Hazardous Material Identification: C
  • HazardClass:8
  • PackingGroup:III
  • TSCA:Yes
  • Storage Condition:Inert atmosphere,2-8°C(BD22000)
  • Packing Group:II
  • Hazard Level:8
  • Safety Term:8
  • Packing Group:II
  • Risk Phrases:R20; R34

3-phenylpropanoyl chloride Customs Data

  • HS CODE:29163900
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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3-phenylpropanoyl chloride Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:645-45-4)Hydrocinnamoyl chloride
Order Number:sfd17282
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:37
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:645-45-4)3-苯基丙酰氯
Order Number:LE1755204
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:36
Price ($):discuss personally

Additional information on 3-phenylpropanoyl chloride

Introduction to 3-phenylpropanoyl chloride (CAS No. 645-45-4)

3-phenylpropanoyl chloride, with the chemical formula C9H9ClO, is a significant intermediate in the field of organic synthesis and pharmaceutical chemistry. Its CAS number 645-45-4 distinctly identifies it as a compound of considerable interest due to its versatile reactivity and structural properties. This compound is widely utilized in the synthesis of various pharmaceuticals, agrochemicals, and specialty chemicals, owing to its ability to undergo a range of reactions that facilitate the formation of more complex molecules.

The structure of 3-phenylpropanoyl chloride consists of a phenyl group attached to a propanoyl moiety, which is further converted into a chloro derivative. This structural arrangement imparts unique chemical characteristics, making it a valuable building block in synthetic chemistry. The phenyl group contributes to hydrophobic interactions, while the chloro-substituted carbonyl group enhances reactivity in nucleophilic addition reactions. These features have been leveraged in recent advancements, particularly in the development of novel therapeutic agents.

In recent years, 3-phenylpropanoyl chloride has garnered attention for its role in the synthesis of biologically active compounds. For instance, researchers have utilized this intermediate to develop new inhibitors targeting specific enzymatic pathways involved in diseases such as cancer and neurodegenerative disorders. The compound’s ability to serve as a precursor for amides, esters, and other functional groups has been instrumental in these efforts. Notably, studies have demonstrated its efficacy in generating derivatives with enhanced binding affinity to therapeutic targets.

One notable application of 3-phenylpropanoyl chloride is in the production of pharmaceutical intermediates. Its incorporation into molecular frameworks allows for the creation of compounds with tailored pharmacokinetic properties. For example, modifications involving this intermediate have led to the development of prodrugs that exhibit improved solubility and bioavailability upon metabolic activation. Such innovations underscore the importance of 3-phenylpropanoyl chloride in modern drug discovery pipelines.

The synthetic utility of CAS No. 645-45-4 extends beyond pharmaceuticals into the realm of materials science. Researchers have explored its potential in creating advanced polymers and coatings with enhanced thermal stability and mechanical strength. The incorporation of phenyl groups into polymer backbones can improve hydrophobicity and resistance to environmental degradation, making this compound a promising candidate for industrial applications.

Recent advancements in green chemistry have also highlighted the significance of 3-phenylpropanoyl chloride as an eco-friendly synthetic intermediate. Efforts to optimize reaction conditions using catalytic methods have reduced waste generation and energy consumption without compromising yield or purity. Such sustainable approaches align with global initiatives to promote environmentally responsible chemical manufacturing practices.

In conclusion, 3-phenylpropanoyl chloride (CAS No. 645-45-4) represents a cornerstone compound in synthetic chemistry, with far-reaching implications across multiple industries. Its versatility in facilitating complex molecular constructions continues to drive innovation in pharmaceuticals, materials science, and beyond. As research progresses, the potential applications of this compound are expected to expand further, reinforcing its role as a critical component in modern chemical synthesis.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:645-45-4)Hydrocinnamoyl chloride
sfd17282
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
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Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:645-45-4)3-苯基丙酰氯
LE1755204
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
Email