Product Name

  • Name

    Allyl chloride

  • EINECS 203-457-6
  • CAS No. 107-05-1
  • Article Data166
  • CAS DataBase
  • Density 0.939 g/cm3
  • Solubility 3.6 g/L (20 °C) in water
  • Melting Point -136 °C
  • Formula C3H5Cl
  • Boiling Point 41.6 °C at 760 mmHg
  • Molecular Weight 76.5257
  • Flash Point ?20°F
  • Transport Information UN 1100 3/PG 1
  • Appearance colourless, light yellow or amber liquid
  • Safety 53-26-36/37-45-61-46-25-16-7
  • Risk Codes 45-46-11-20/21/22-36/37/38-48/20-50-68-40-39/23/24/25-23/24/25
  • Molecular Structure Molecular Structure of 107-05-1 (Allyl chloride)
  • Hazard Symbols FlammableF,HarmfulXn,DangerousN
  • Synonyms Propene,3-chloro- (8CI);1-Chloro-2-propene;2-Propenyl chloride;3-Chloro-1-propene;3-Chloropropene;3-Chloropropylene;NSC 20939;
  • PSA 0.00000
  • LogP 1.41120

Synthetic route

2-propynyl chloride
624-65-7

2-propynyl chloride

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
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.
π-allyl(dichloro)(pentamethylcyclopentadienyl)ruthenium (IV)

π-allyl(dichloro)(pentamethylcyclopentadienyl)ruthenium (IV)

A

(η(5)-C5Me5)Ru(CO)2Cl

(η(5)-C5Me5)Ru(CO)2Cl

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
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
N,N-dimethyl-2-propen-1-amine
2155-94-4

N,N-dimethyl-2-propen-1-amine

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine In toluene Reflux;96%
Ru(η5-C5H5)(η3-C3H5)Cl2

Ru(η5-C5H5)(η3-C3H5)Cl2

A

(η(5)-cyclopentadienyl)dicarbonylchlororuthenium(II)

(η(5)-cyclopentadienyl)dicarbonylchlororuthenium(II)

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With CO In decane (CO); heating (2 h, 140°C), cooling; chromy. (silica gel, ether);A 93%
B n/a
propene
187737-37-7

propene

A

2-chloropropene
557-98-2

2-chloropropene

B

1,2-Dichloropropane
26198-63-0, 78-87-5

1,2-Dichloropropane

C

E/Z-1,3-Dichloropropene
542-75-6

E/Z-1,3-Dichloropropene

D

isopropyl chloride
75-29-6

isopropyl chloride

E

propenyl chloride
590-21-6

propenyl chloride

F

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
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%
...Expand
cis,trans-[Ir(Cl3)(-CH=CHPPh3)2(CO)(PPh3)2](ClO4)2

cis,trans-[Ir(Cl3)(-CH=CHPPh3)2(CO)(PPh3)2](ClO4)2

allyl bromide
106-95-6

allyl bromide

cis,cis-[IrBr2(CH3)(-CH=CHPPh3)2(CO)(PPh3)](ClO4)

cis,cis-[IrBr2(CH3)(-CH=CHPPh3)2(CO)(PPh3)](ClO4)

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
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
...Expand
Ru(η5-C5H5)(η3-C3H5)Cl2

Ru(η5-C5H5)(η3-C3H5)Cl2

para-xylene
106-42-3

para-xylene

A

(η5-C5H5)Ru(p-xylene)Cl

(η5-C5H5)Ru(p-xylene)Cl

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
(N2); heating (17 h, 140°C), cooling; concn., chromy. (silica gel, MeOH);A 88%
B n/a
...Expand
epichlorohydrin
106-89-8

epichlorohydrin

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
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.
allyl phenyl ether
1746-13-0

allyl phenyl ether

A

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

B

phenol
108-95-2

phenol

Conditions
ConditionsYield
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%
N-allyl-N-cyclohexylmethylamine
22416-98-4

N-allyl-N-cyclohexylmethylamine

2,2,2-Trichloroethyl chloroformate
17341-93-4

2,2,2-Trichloroethyl chloroformate

A

Cyclohexyl-methyl-carbamic acid 2,2,2-trichloro-ethyl ester
87876-79-7

Cyclohexyl-methyl-carbamic acid 2,2,2-trichloro-ethyl ester

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
In benzene Heating;A 85%
B n/a
...Expand
hexyl 2-propenyl ether
3295-94-1

hexyl 2-propenyl ether

phenylacetyl chloride
103-80-0

phenylacetyl chloride

A

Phenylessigsaeurehexylester
5421-17-0

Phenylessigsaeurehexylester

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With zinc In Petroleum ether at 28℃; for 2h;A 85%
B n/a
...Expand
cyclopropane
75-19-4

cyclopropane

A

cyclopropyl chloride
7393-45-5

cyclopropyl chloride

B

1,1-dichlorocyclopropane
2088-35-9

1,1-dichlorocyclopropane

C

1,3-Dichloropropane
142-28-9

1,3-Dichloropropane

D

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With chlorine; silicon tetrafluoride at 600℃; Product distribution; Irradiation;A 83.5%
B 4%
C n/a
D 2.6%
...Expand
allyl alcohol
107-18-6

allyl alcohol

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With benzoyl chloride; N,N-dimethyl-formamide at 0 - 20℃; for 5.5h;82%
With hydrogenchloride; sulfuric acid; copper(l) chloride75.4%
With priphenylchlorophosphonium phosphorodichloridate at 20℃; Arbuzov reaction;75%
allyl diphenyl phosphate
19206-69-0

allyl diphenyl phosphate

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With lithium chloride In N,N-dimethyl-formamide for 0.166667h; Ambient temperature;75%
N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

epichlorohydrin
106-89-8

epichlorohydrin

A

formic acid 1-bromomethyl-2-chloroethyl ester
101257-40-3

formic acid 1-bromomethyl-2-chloroethyl ester

B

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

Conditions
ConditionsYield
With bromine; triphenylphosphine at 0℃; for 1h;A 75%
B n/a
...Expand

Allyl chloride Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 36 (1985),p. 39; NCI Carcinogenesis Bioassay (gavage); Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program. Community Right-To-Know List.

Allyl chloride Standards and Recommendations

OSHA PEL: TWA 1 ppm; STEL 2 ppm
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

Allyl chloride Analytical Methods

For occupational chemical analysis use NIOSH: Allyl Chloride, 1000.

Allyl chloride 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%. 

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.
 

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