Pharmaceutical Materials

AS Number: 106-95-6

Molecular Formula: C3H5Br

Molecular Weight: 120.98 g/mol

Appearance: Colorless to light yellow liquid with an unpleasant odor

Melting Point: -119 °C Boiling Point: 70-71 °C

Usage: Used as an intermediate in organic synthesis, dye and perfume production, and pharmaceutical manufacturing.

3-Bromopropene, also known as allyl bromide or 3-bromo-1-propene, is an organic compound with the CAS number 106-95-6. It is a colorless to light yellow liquid with an unpleasant, pungent odor. This compound is widely used in organic synthesis, particularly in the manufacture of dyes, perfumes, and pharmaceuticals. In the pharmaceutical industry, it is a key intermediate in the production of certain medications, such as secobarbital. Additionally, 3-bromopropene finds application as a soil fumigant in agriculture and as an intermediate in the synthesis of various chemicals, including resins, household chemicals, and emulsion modifiers.

Names and Identifiers

Name	3-Bromopropene
Synonyms	BROMALLYLENE ALLYLBROMIDE Allyl bromide ALLYL BROMIDE 3-Bromopropene 3-BROMOPROPENE 3-Bromo Propene 3-bromopropylene 3-BROMOPROPYLENE Propene, 3-bromo- 3-BROMO-1-PROPENE 3-bromoprop-1-ene 3-Bromo-1-propene 2-PROPENYL BROMIDE
CAS	106-95-6
EINECS	203-446-6
InChI	InChI=1/C3H5Br/c1-2-3-4/h2H,1,3H2
InChIKey	BHELZAPQIKSEDF-UHFFFAOYSA-N

106-95-6 – Physico-chemical Properties

Molecular Formula	C3H5Br
Molar Mass	120.98
Density	1.398g/mLat 25°C(lit.)
Melting Point	-119 °C
Boling Point	70-71°C(lit.)
Flash Point	28°F
Water Solubility	insoluble
Vapor Presure	18.66kPa at 25℃
Vapor Density	4.2 (vs air)
Appearance	Liquid
Specific Gravity	1.398
Color	Clear colorless to slightly colored
Odor	unpleasant
Exposure Limit	ACGIH: TWA 0.1 ppm; STEL 0.2 ppm (Skin)
Merck	14,288
BRN	605308
Storage Condition	2-8°C
Stability	Stable. Flammable. Incompatible with strong oxidizing agents.
Sensitive	Light Sensitive
Explosive Limit	4.3-7.3%(V)
Refractive Index	n20/D 1.469(lit.)
Physical and Chemical Properties	Boiling Point: 70 – 71 ℃ Melting Point:-119 °c density: 1.39
Use	Used as a pharmaceutical Intermediate

106-95-6 – Risk and Safety

Risk Codes	R11 – Highly Flammable R23/25 – Toxic by inhalation and if swallowed. R34 – Causes burns R50 – Very Toxic to aquatic organisms R25 – Toxic if swallowed R46 – May cause heritable genetic damage R45 – May cause cancer
Safety Description	S16 – Keep away from sources of ignition. 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 the label whenever possible.) S60 – This material and its container must be disposed of as hazardous waste. S61 – Avoid release to the environment. Refer to special instructions / safety data sheets. S53 – Avoid exposure – obtain special instructions before use.
UN IDs	UN 1099 3/PG 1
WGK Germany	2
RTECS	UC7090000
FLUKA BRAND F CODES	8-19
TSCA	Yes
HS Code	29033036
Hazard Class	3
Packing Group	I
Toxicity	LD50 orally in Rabbit: 120 mg/kg

106-95-6 – Reference Information

LogP	1.79
Use	used in organic synthesis such as synthetic dyes, fragrances; Used in the pharmaceutical industry for the manufacture of cicatriasis; agricultural use as a soil fumigant. organic synthesis, pharmaceutical synthesis intermediates, can be used for the synthesis of the West of barbiturates, dyes, spices; Agriculture for soil fumigation. It is also used as an intermediate for resin modification and fragrance synthesis, household chemicals, emulsion modifiers, silicon products, etc. It has been reported that the polymer that can be polymerized with plasma to form reverse osmosis wax is used in a sealed manned spacecraft; It can also be used as a corrosion inhibitor, catalyst and solvent. bromopropene is used in organic synthesis, and can be used as synthetic dyes and spices; The pharmaceutical industry is used for the preparation of the drug “ceobarbitone”; Agriculture is used as a soil fumigant. This product is used for organic synthesis, can be used for synthetic dyes, spices; Pharmaceutical industry used for the preparation of “Western barbiturates” drugs; Agriculture used as soil fumigant. used as pharmaceutical intermediates
production method	1. Obtained by bromination of allyl alcohol: hydrobromic acid was fed into a reaction tank, and sulfuric acid and allyl alcohol were added under stirring. The temperature was heated to reflux for 2H, and the distillate was distilled off when heated to 8 °c, and the 68-73 °c fraction was collected. After washing with water, dehydration with anhydrous sodium sulfate and filtration, allyl bromide was obtained. 2. Bromination of propylene.
category	flammable liquid
toxicity grade	high toxicity
Acute toxicity	oral-rat LD50: 120 mg/kg; Intraperitoneal-mouse LD50: 48 mg/kg
explosive hazard characteristics	explosive when mixed with air
flammability hazard characteristics	in case of fire, high temperature, oxidant flammable; hyperthermic decomposition of toxic bromide gas
storage and transportation characteristics	The warehouse is ventilated and dried at low temperature; It is stored separately from the oxidant
extinguishing agent	dry powder, dry sand, carbon dioxide, foam, 1211 extinguishing agent
spontaneous combustion temperature	554 ° F.

 

Property	Value
Chemical Formula	C3H5Br
CAS Number	106-95-6
Physical Properties	–
Appearance	Colorless to light yellow liquid
Odor	Unpleasant, pungent
Density	1.398-1.401 g/cm³
Melting Point	-119°C
Boiling Point	68.1-71°C
Refractive Index	1.465-1.468
Flash Point	-1 to -2°C
Chemical Properties	–
Molecular Weight	120.97-120.98 g/mol
Solubility	Insoluble in water, soluble in alcohol, ether, carbon tetrachloride, and chloroform
Vapor Pressure	140-153 mmHg at 25°C
Stability	Stable under normal conditions; incompatible with strong oxidants and bases

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