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| CAS No.: | 107-05-1 |
|---|---|
| Name: | Allyl chloride |
| Article Data: | 166 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5Cl |
| Molecular Weight: | 76.5257 |
| Synonyms: | Propene,3-chloro- (8CI);1-Chloro-2-propene;2-Propenyl chloride;3-Chloro-1-propene;3-Chloropropene;3-Chloropropylene;NSC 20939; |
| EINECS: | 203-457-6 |
| Density: | 0.939 g/cm3 |
| Melting Point: | -136 °C |
| Boiling Point: | 41.6 °C at 760 mmHg |
| Flash Point: | ?20°F |
| Solubility: | 3.6 g/L (20 °C) in water |
| Appearance: | colourless, light yellow or amber liquid |
| Hazard Symbols: |
 F, Xn, N
|
| Risk Codes: | 45-46-11-20/21/22-36/37/38-48/20-50-68-40-39/23/24/25-23/24/25 |
| Safety: | 53-26-36/37-45-61-46-25-16-7 |
| Transport Information: | UN 1100 3/PG 1 |
| PSA: | 0.00000 |
| LogP: | 1.41120 |
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| Conditions | Yield |
|---|---|
| With piperazine; hydrogen In ethanol at 80℃; under 4500.45 Torr; for 24h; | 99% |
| With piperazine; hydrogen In ethanol at 100℃; under 4500.45 Torr; for 15h; Green chemistry; | |
| With hydrogen In ethanol at 100℃; under 4500.45 Torr; for 24h; chemoselective reaction; | 87 %Chromat. |
B
- 107-05-1
3-chloroprop-1-ene
| Conditions | Yield |
|---|---|
| With CO In decane (CO); heating (2 h, 140°C), cooling; chromy. (silica gel, ether); | A 96% B n/a |
| With CO In decane (CO); heating (2 h, 120°C), cooling; chromy. (silica gel, ether); | A 16% B n/a |
| Conditions | Yield |
|---|---|
| With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine In toluene Reflux; | 96% |
B
- 107-05-1
3-chloroprop-1-ene
| Conditions | Yield |
|---|---|
| With CO In decane (CO); heating (2 h, 140°C), cooling; chromy. (silica gel, ether); | A 93% B n/a |
- 187737-37-7
propene
A
- 557-98-2
2-chloropropene
B
- 26198-63-0, 78-87-5
1,2-Dichloropropane
C
- 542-75-6
E/Z-1,3-Dichloropropene
D
- 75-29-6
isopropyl chloride
E
- 590-21-6
propenyl chloride
F
- 107-05-1
3-chloroprop-1-ene
| Conditions | Yield |
|---|---|
| With aluminum oxide; copper dichloride; dibenzoyl peroxide at 489.9℃; for 0.000555556h; Product distribution; Mechanism; also other temperatures (503 K - 753 K) and initiators (chloral dioxyperoxide); | A 0.7% B 3.3% C 0.8% D 1.8% E 0.9% F 91.4% |
| Conditions | Yield |
|---|---|
| In chloroform A mixt. of reagents in CHCl3 was stirred at 50°C for 2 days, cooled to room temp.;; elem. anal.;; | A 91% B n/a |
| Conditions | Yield |
|---|---|
| (N2); heating (17 h, 140°C), cooling; concn., chromy. (silica gel, MeOH); | A 88% B n/a |
| Conditions | Yield |
|---|---|
| With zirconium(IV) chloride; sodium iodide In acetonitrile for 0.0166667h; Heating; | 87% |
| With Silphos; iodine In N,N-dimethyl-formamide at 20℃; for 0.416667h; | 74% |
| With iodine; triphenylphosphine In N,N-dimethyl-formamide at 20℃; | |
| With hydrogen; triethyl phosphite In isopropyl alcohol at 100℃; under 4500.45 Torr; for 12h; Glovebox; chemoselective reaction; | 85 %Chromat. |
| Conditions | Yield |
|---|---|
| With bis(benzonitrile)palladium(II) dichloride In benzene for 20h; Product distribution; Heating; further subst.; use of deallylation as deprotection of phenolic hydroxyl groups; | A n/a B 86% |
- 22416-98-4
N-allyl-N-cyclohexylmethylamine
- 17341-93-4
2,2,2-Trichloroethyl chloroformate
A
- 87876-79-7
Cyclohexyl-methyl-carbamic acid 2,2,2-trichloro-ethyl ester
B
- 107-05-1
3-chloroprop-1-ene
| Conditions | Yield |
|---|---|
| In benzene Heating; | A 85% B n/a |
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- Total:6 Page 1 of 1 1
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 1 ppm; STEL 2 ppm; Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
NIOSH REL: TWA 1 ppm; CL 3 ppm/15M
DOT Classification: 3; Label: Flammable Liquid, Poison
Analytical Methods
Specification
The IUPAC name of Allyl chloride is 3-chloroprop-1-ene. With the CAS registry number 107-05-1, it is also named as 1-Chloro-2-propene. The product's categories are Pharmaceutical Intermediates; omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; omega-Unsaturated Halides. It is colourless, light yellow or amber liquid with an unpleasant smell. And this chemical is slightly soluble in water, miscible with ethanol, chloroform, ethyl ether and petroleum ether. Additionally, Allyl chloride should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.51; (6)ACD/BCF (pH 7.4): 10.51; (7)ACD/KOC (pH 5.5): 187.45; (8)ACD/KOC (pH 7.4): 187.45; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.4; (13)Molar Refractivity: 20.52 cm3; (14)Molar Volume: 84.5 cm3; (15)Polarizability: 8.13×10-24 cm3; (16)Surface Tension: 20 dyne/cm; (17)Enthalpy of Vaporization: 27.41 kJ/mol; (18)Vapour Pressure: 417 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 76.007978; (21)MonoIsotopic Mass: 76.007978; (22)Heavy Atom Count: 4; (23)Complexity: 17.2.
Preparation of Allyl chloride: It can be obtained by high temperature chlorination of propylene. The reaction equation is CH3CH＝CH2+Cl2→ClCH2CH＝CH2+HCl.
Uses of Allyl chloride: It is used in organic synthesis, pesticide, paint, synthetic resin and also used as adhesives, lubricants, etc. And it also can react with N,N-diethyl-2-o-tolylamino-benzamide to get 2-(allyl-o-tolyl-amino)-N,N-diethyl-benzamide. This reaction needs reagent NaH and solvent dimethylformamide. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable, harmful by inhalation, in contact with skin and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) If swallowed, seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1. Smiles:C(CCl)=C
2. InChI:InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LCLo | inhalation | 10500mg/m3/2H (10500mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| guinea pig | LC50 | inhalation | 5800mg/m3/2H (5800mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| human | LCLo | inhalation | 3000ppm (3000ppm) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 86, 1969. | |
| mouse | LC50 | inhalation | 11500mg/m3/2H (11500mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| mouse | LD50 | intraperitoneal | 155mg/kg (155mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961. | |
| mouse | LD50 | oral | 425mg/kg (425mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| rabbit | LCLo | inhalation | 22500mg/m3/2H (22500mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| rabbit | LD50 | skin | 2066mg/kg (2066mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948. | |
| rat | LC50 | inhalation | 11gm/m3/2H (11000mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: ULCERATION OR BLEEDING FROM DUODENUM | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |
| rat | LD50 | oral | 460mg/kg (460mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 19, 1982. |