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Name	Allyl chloride	EINECS	203-457-6
CAS No.	107-05-1	Density	0.939 g/cm³
PSA	0.00000	LogP	1.41120
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		Hazard Symbols	F,Xn,N
Synonyms	Propene,3-chloro- (8CI);1-Chloro-2-propene;2-Propenyl chloride;3-Chloro-1-propene;3-Chloropropene;3-Chloropropylene;NSC 20939;	Article Data	166

Allyl chloride Synthetic route

: 624-65-7
2-propynyl chloride

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

Conditions

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.

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

A: (η(5)-C5Me5)Ru(CO)2Cl

B: 107-05-1
3-chloroprop-1-ene

Conditions

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

: 2155-94-4
N,N-dimethyl-2-propen-1-amine

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

Conditions

Conditions	Yield
With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine In toluene Reflux;	96%

: Ru(η5-C5H5)(η3-C3H5)Cl2

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

B: 107-05-1
3-chloroprop-1-ene

Conditions

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

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%

...Expand

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

: 106-95-6
allyl bromide

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

B: 107-05-1
3-chloroprop-1-ene

Conditions

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

: Ru(η5-C5H5)(η3-C3H5)Cl2

: 106-42-3
para-xylene

A: (η5-C5H5)Ru(p-xylene)Cl

B: 107-05-1
3-chloroprop-1-ene

Conditions

Conditions	Yield
(N2); heating (17 h, 140°C), cooling; concn., chromy. (silica gel, MeOH);	A 88% B n/a

: 106-89-8
epichlorohydrin

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

Conditions

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.

: 1746-13-0
allyl phenyl ether

A: 107-05-1
3-chloroprop-1-ene

B: 108-95-2
phenol

Conditions

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

Conditions	Yield
In benzene Heating;	A 85% B n/a

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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