ChemicalBook CAS DataBase List 645-45-4

645-45-4

Name	Hydrocinnamoyl chloride
CAS	645-45-4
EINECS(EC#)	211-443-6
Molecular Formula	C9H9ClO
MDL Number	MFCD00000748
Molecular Weight	168.62
MOL File	645-45-4.mol

Synonyms

3-PHENYLPROPANOYL CHLORIDE 3-PHENYLPROPIONIC ACID CHLORIDE 3-PHENYLPROPIONYL CHLORIDE BENZENEPROPANOYL CHLORIDE BETA-PHENYLPROPIONYL CHLORIDE B-PHENYLPROPIONYL CHLORIDE DIHYDROCINNAMIC ACIDCHLORIDE HCC HYDROCINNAMONYL CHLORIDE HYDROCINNAMOYL CHLORIDE LABOTEST-BB LTBB000490 PHENYLPROPIONYLCHLORIDE beta-Phenylpropanoyl chloride beta-phenylpropanoylchloride dihydrocinnamoylchloride Propionyl chloride, 3-phenyl- 2-Ethoxybenzyl Chloride 3-Phenylpropionyl Chloride beta-Phenylpropionyl Chloride 3-PHENYL PROPANOYL CHLOVIDE 3-Phenylpropionylchloride,98%

Chemical Properties

Appearance	clear colorless to light yellow liquid
Melting point	−7-−5 °C(lit.)
Boiling point	107 °C11 mm Hg(lit.)
density	1.135 g/mL at 25 °C(lit.)
vapor pressure	6.893Pa@25°C
refractive index	n20/D 1.5265(lit.)
Fp	227 °F
storage temp.	Inert atmosphere,2-8°C
solubility	Chloroform (Slightly)
form	Liquid
color	deep greenish-yellow
Water Solubility	Soluble in water (reacts), and ether.
Sensitive	Moisture Sensitive
Detection Methods	GC
BRN	742586
InChI	1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey	MFEILWXBDBCWKF-UHFFFAOYSA-N
SMILES	ClC(=O)CCc1ccccc1
LogP	1.73
CAS DataBase Reference	645-45-4(CAS DataBase Reference)
NIST Chemistry Reference	Benzenepropanoyl chloride(645-45-4)
Storage Precautions	Moisture sensitive
EPA Substance Registry System	645-45-4(EPA Substance)

Safety Data

Hazard Codes	C
Risk Statements	R20:Harmful by inhalation. R34:Causes burns. R29:Contact with water liberates toxic gas. R14:Reacts violently with water. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S8:Keep container dry . S30:Never add water to this product . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . less more
RIDADR	UN 3265 8/PG 2
WGK Germany	3
RTECS	MW5652395
F	10-21
TSCA	Yes
HazardClass	8
PackingGroup	II
HS Code	29163900
Storage Class	6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects
Hazard Classifications	Acute Tox. 3 Inhalation Aquatic Chronic 3 Skin Irrit. 2

Hazard Information

Chemical Properties

clear colorless to light yellow liquid

Uses

Hydrocinnamoyl chloride is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents.

General Description

Reduction of hydrocinnamoyl chloride at mercury cathodes in acetonitrile containing tetraalkylammonium perchlorates has been investigated by cyclic voltammetry.

Flammability and Explosibility

Notclassified(100%)

Synthesis

501-52-0

645-45-4

General procedure for the synthesis of hydrocinnamoyl chloride from hydrogenated cinnamic acid: To a 200 mL flask equipped with a stir bar and an argon inlet septum were added hydrogenated cinnamic acid (5.00 g, 33.3 mmol), N,N-dimethylformamide (DMF, 0.1 mL), and dichloromethane (CH2Cl2, 30 mL). Oxalyl chloride ((COCl)2, 2 M in CH2Cl2, 20.0 mL, 40.0 mmol) was slowly added to the resulting solution over 30 min. The reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the solvent was removed by vacuum concentration to afford 3-phenylpropionyl chloride (74, 5.9 g, yellow oil) in 100% yield. The purity of the product was confirmed to be 99% by high performance liquid chromatography (HPLC) analysis (mobile phase ratio: water:acetonitrile:methanol = 15:10:75) with a retention time of 5.3 min.

References

[1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 10, p. 2899 - 2903
[2] Patent: WO2013/101911, 2013, A2. Location in patent: Page/Page column 57
[3] Arkivoc, 2018, vol. 2018, # 5, p. 334 - 347
[4] Advanced Synthesis and Catalysis, 2015, vol. 357, # 18, p. 3825 - 3830
[5] Journal of the American Chemical Society, 1980, vol. 102, # 20, p. 6311 - 6314

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Zaoyang Cixiang Medical Technology Co., Ltd

Telephone 19871689299

Websitehttp://www.zycxyy.com

Shanghai mayao chemical technology co., ltd.

Telephone021-51068321

Websitehttps://www.chemicalbook.com/ShowSupplierProductsList349145/0_EN.htm

Shanghai Qiao Chemical Science Co., Ltd

Telephone021-58892003

Websitehttps://www.chemicalbook.com/supplier/10168672/1.htm

J & K SCIENTIFIC LTD.

Telephone18210857532; 18210857532

Websitehttps://www.jkchemical.com

Meryer (Shanghai) Chemical Technology Co., Ltd.

Telephone4006356688 18621169109

Websitehttp://www.x-labseek.com/

Alfa Aesar

Telephone400-6106006

Websitehttp://chemicals.thermofisher.cn

TCI (Shanghai) Development Co., Ltd.

Telephone021-67121386

Websitehttps://www.tcichemicals.com/CN/zh/

BeiJing Hwrk Chemicals Limted

Telephone0757-86329057 18934348241

Websitehttp://www.hwrkchemical.com/

Capot Chemical Co., Ltd

Telephone+86 (0) 571 85 58 67 18

Websitehttp://www.capotchem.com/

JinYan Chemicals(ShangHai) Co.,Ltd.

Telephone13817811078

Websitehttp://www.jingyan-chemical.com/

Accela ChemBio Co.,Ltd.

Telephone021-50795510 4000665055

Websitehttp://www.shao-yuan.com/

Shanghai Longsheng chemical Co.,Ltd.

Telephone58099637 13585536065

Websitehttp://www.shlshg.com

Shanghai Hanhong Scientific Co.,Ltd.

Telephone021-54306202 13764082696

Websitehttps://www.hanhongsci.com

Chemsky（shanghai）International Co.,Ltd.

Telephone021-50135380

Websitehttp://www.shchemsky.com

Shandong Xiya Chemical Co., Ltd

Telephone13355009207 13355009207

Websitehttp://www.xiyashiji.com

Syntechem Co.,Ltd

Telephone

Websitehttp://www.syntechem.com/

China Langchem Inc.

Telephone0086-21-58956006

Websitehttps://www.chemicalbook.com/ShowSupplierProductsList19141/0_EN.htm

Tianjin heowns Biochemical Technology Co., Ltd.

Telephone400 638 7771

Websitehttp://www.heowns.com

1of4

Related Products

Send Inquriy