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Cas Database |
| Name |
Hydrocinnamoyl chloride |
EINECS | 211-443-6 |
| CAS No. | 645-45-4 | Density | 1.145 g/cm3 |
| PSA | 17.07000 | LogP | 2.38460 |
| Solubility | Soluble in water (reacts), and ether. | Melting Point |
-7--5 °C |
| Formula | C9H9ClO | Boiling Point | 232 °C at 760 mmHg |
| Molecular Weight | 168.623 | Flash Point | 108.3 °C |
| Transport Information | UN 3265 8/PG 2 | Appearance | clear colorless to light yellow liquid |
| Safety | 26-36/37/39-45-8-30-23 | Risk Codes | 20-34-29-14 |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
Hydrocinnamoylchloride (6CI,7CI,8CI);3-Phenylpropanoic acid chloride;3-Phenylpropanoylchloride;3-Phenylpropionic acid chloride;3-Phenylpropionyl chloride;Dihydrocinnamoyl chloride;NSC 2854;b-Phenylpropanoyl chloride;b-Phenylpropionyl chloride; |
Article Data | 26 |
Hydrocinnamoyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 23℃; | 100% |
| With oxalyl dichloride In dichloromethane at 20℃; | 100% |
| With oxalyl dichloride In dichloromethane for 24h; Inert atmosphere; | 100% |
- 16537-10-3
tert-butyl 3-phenylpropanoate
- 645-45-4
hydrocinnamic acid chloride
| Conditions | Yield |
|---|---|
| With phosphorus trichloride In acetonitrile at 80℃; for 3h; Schlenk technique; | 57% |
| With thionyl chloride; water at 20℃; for 0.5h; Reagent/catalyst; Sealed tube; |
- 383865-57-4
4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl-amine
B
- 645-45-4
hydrocinnamic acid chloride
| Conditions | Yield |
|---|---|
| A 3% B n/a |
- 4885-02-3
Dichloromethyl methyl ether
- 501-52-0
3-Phenylpropionic acid
A
- 107-31-3
Methyl formate
B
- 645-45-4
hydrocinnamic acid chloride
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 100℃; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: potassium / toluene / 4 h / Heating 1.2: 51 percent / toluene; benzene / 16 h / Heating 2.1: thionyl chloride / toluene / 2 h / 70 - 75 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 80 percent / H2 / 5percent Pd-C / ethyl acetate / 10 h 2: thionyl chloride / CHCl3 / Ambient temperature View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 83 percent / H2 / platinum / ethanol 2: thionyl chloride / benzene View Scheme | |
| Multi-step reaction with 2 steps 1: 5% Pd(OH)2/C; hydrogen / ethyl acetate / 22 h / 20 °C / 5171.62 Torr 2: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 1 h / 0 - 20 °C View Scheme |
- 28048-94-4
2-methylpropyl 3-phenypropionate
- 645-45-4
hydrocinnamic acid chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 3 N aq. NaOH / ethanol / 12 h / Ambient temperature 2: dicyclohexylcarbodiimide / CH2Cl2 3: 1.) hexamethyldisilazane, 1.6 M n-BuLi, 2.) CS2, 3.) PhSeO2H / 1.) THF, hexane, -20 deg C, 30 min, 2.) THF, rt, 3.) THF, rt, 5 h 4: oxalyl chloride, DMF / benzene / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: 3 N aq. NaOH / ethanol / 12 h / Ambient temperature 2: oxalyl chloride, DMF / benzene / Ambient temperature View Scheme |
- 119520-49-9
3-phenyl-N-(pyridin-3-yl)propanamide
- 645-45-4
hydrocinnamic acid chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) hexamethyldisilazane, 1.6 M n-BuLi, 2.) CS2, 3.) PhSeO2H / 1.) THF, hexane, -20 deg C, 30 min, 2.) THF, rt, 3.) THF, rt, 5 h 2: oxalyl chloride, DMF / benzene / Ambient temperature View Scheme |
Hydrocinnamoyl chloride Chemical Properties
Molecular Structure:
.png)
Molecular Formula: C9H9ClO
Molecular Weight: 168.6202
IUPAC Name: 3-Phenylpropanoyl chloride
Synonyms of Hydrocinnamoyl chloride (CAS NO.645-45-4): 3-Phenylpropanoyl chloride ; 3-Phenylpropionyl chloride ; 4-09-00-01762 (Beilstein Handbook Reference) ; AI3-18968 ; BRN 0742586 ; Benzenepropanoyl chloride ; CCRIS 8627 ; Dihydrocinnamoyl chloride ; EINECS 211-443-6 ; Hydrocinnamyl chloride ; NSC 2854 ; Propionyl chloride, 3-phenyl- ; beta-Phenylpropanoyl chloride ; beta-Phenylpropionyl chloride
CAS NO: 645-45-4
Classification Code: Drug / Therapeutic Agent
Melting point: −7-−5 °C
Index of Refraction: 1.527
Molar Refractivity: 45.31 cm3
Molar Volume: 147.2 cm3
Surface Tension: 38.6 dyne/cm
Density: 1.145 g/cm3
Flash Point: 108.3 °C
Enthalpy of Vaporization: 46.86 kJ/mol
Boiling Point: 232 °C at 760 mmHg
Vapour Pressure: 0.0606 mmHg at 25°C
Hydrocinnamoyl chloride Uses
Hydrocinnamoyl chloride (CAS NO.645-45-4) is used in the fields of medicine and organic synthesis.
Hydrocinnamoyl chloride Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 221, 1954. | |
| rat | LC50 | inhalation | 2750mg/m3/4H (2750mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Toxicologist. Vol. 42, Pg. 254, 1998. |
Hydrocinnamoyl chloride Safety Profile
Safety Information of Hydrocinnamoyl chloride (CAS NO.645-45-4):
Hazard Codes: C 
Risk Statements: 20-34-29-14
20: Harmful by inhalation
34: Causes burns
29: Contact with water liberates toxic gas
14: Reacts violently with water
Safety Statements: 26-36/37/39-45-8-30-23
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
8: Keep container dry
30: Never add water to this product
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
RTECS: MW5652395
F: 10-21
HazardClass: 8
PackingGroup: II
HS Code: 29163900
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