CAS No.3395-91-3,Methyl 3-bromopropionate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3395-91-3
Name:	Methyl 3-bromopropionate
Article Data:	20

Formula:	C₄H₇BrO₂
Molecular Weight:	167.002
Synonyms:	b-Bromopropionic acid methyl ester;NSC 3705;Methyl b-bromopropionate;3-Bromopropionic acid methyl ester;3-Bromopropanoic acid methyl ester;Propionicacid, 3-bromo-, methyl ester (6CI,7CI,8CI);
EINECS:	222-247-5
Density:	1.501 g/cm³
Melting Point:	75°C
Boiling Point:	166.537 °C at 760 mmHg
Flash Point:	75 °C
Solubility:	Water Solubility : Immiscible
Appearance:	Very slightly yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-37/39
PSA:	26.30000
LogP:	0.94440

Synthetic route

: 292638-85-8
acrylic acid methyl ester

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With boron tribromide; ethylene glycol In dichloromethane at 0 - 20℃; for 24h; Concentration; Inert atmosphere;	96%
With diethyl ether; hydrogen bromide anfangs unter Eiskuehlung, dann bei Raumtemperatur;
With hydrogen bromide
With hydrogen bromide In chloroform-d1

: 506-96-7
Acetyl bromide

: 292638-85-8
acrylic acid methyl ester

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With hydroquinone In methanol at 20 - 50℃; for 2h;	96%

: 554-12-1
propanoic acid methyl ester

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With N-Bromosuccinimide; silver nitrate In acetone at 20℃; for 6h;	88%
With N-Bromosuccinimide; dibenzoyl peroxide

: 590-92-1
3-Bromopropionic acid

: 67-56-1
methanol

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With thionyl chloride at 20℃; for 12h;	81%
In dichloromethane for 18h; Reflux;	81%
With sulfuric acid for 5h; Heating;	70%

: 67-56-1
methanol

Tetracarbonyleisenkomplexe des Ethylens: Tetracarbonyleisenkomplexe des Ethylens

A: 3395-91-3
Methyl 3-bromopropionate

B: 3852-09-3
methyl 3-methoxypropionate

C: 106-93-4
ethylene dibromide

D: 6482-24-2
2-Bromoethyl methyl ether

Conditions

Conditions	Yield
With bromine at -80℃; temperature up to 30 deg C;	A 67% B n/a C n/a D n/a

...Expand

: 67-56-1
methanol

: 57-57-8
β-Propiolactone

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
Stage #1: β-Propiolactone With hydrogen bromide; acetic acid at 20℃; for 20h; Stage #2: methanol at 20℃; for 15h;	56%

: 64-17-5
ethanol

A: 539-74-2
Ethyl 3-bromopropionate

B: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With Acetyl bromide; hydroquinone; ethyl acrylate at 20 - 50℃; for 2h; Overall yield = 88.5 g;	A n/a B 53%

: 67-56-1
methanol

: 140-88-5
ethyl acrylate

A: 539-74-2
Ethyl 3-bromopropionate

B: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
With Acetyl bromide; hydroquinone at 20 - 55℃; for 2h; Overall yield = 92.3 g;	A 51% B n/a

...Expand

: 98-81-7
1-bromovinylbenzene

: 79-10-7
acrylic acid

A: 3395-91-3
Methyl 3-bromopropionate

B: 16827-42-2
(+/-)-1,2-dihydro-[1]naphthoic acid

Conditions

Conditions	Yield
With toluene

...Expand

: 3878-55-5
methyl hydrogen succinate

: 3395-91-3
Methyl 3-bromopropionate

Conditions

Conditions	Yield
(i) TlOEt, (ii) Br2; Multistep reaction;

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Specification

The Methyl 3-bromopropionate, with the CAS registry number 3395-91-3, is also known as Propanoic acid, 3-bromo-, methyl ester. It belongs to the product categories of Organics; C2 to C5; Carbonyl Compounds; Esters. Its EINECS registry number is 222-247-5. This chemical's molecular formula is C₄H₇BrO₂ and molecular weight is 167.00. What's more, its IUPAC name is the same with its product name. It should be stored in a cool, dry and well-ventilated place.

Physical properties about Methyl 3-bromopropionate are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.90; (6)ACD/BCF (pH 7.4): 3.90; (7)ACD/KOC (pH 5.5): 92.18; (8)ACD/KOC (pH 7.4): 92.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 30.087 cm³; (15)Molar Volume: 111.226 cm³; (16)Surface Tension: 33.79 dyne/cm; (17)Density: 1.501 g/cm³; (18)Flash Point: 75 °C; (19)Enthalpy of Vaporization: 40.301 kJ/mol; (20)Boiling Point: 166.537 °C at 760 mmHg; (21)Vapour Pressure: 1.776 mmHg at 25 °C.

Preparation of Methyl 3-bromopropionate: this chemical can be prepared by 3-Bromo-propionic acid with Methanol. This reaction needs reagent SOCl₂ at temperature of 20 °C. The reaction time is 12 hours. The yield is 81 %.

Methyl 3-bromopropionate can be prepared by 3-Bromo-propionic acid with Methanol.

Uses of Methyl 3-bromopropionate: (1) it is used as organic intermediate; (2) it is used to produce other chemicals. For example, it can react with 2-Methyl-1H-benzoimidazole to get 1-(2-Methoxycarbonylethyl)-2-methylbenzimidazole. The reaction occurs with reagent NaH and solvent tetrahydrofuran at ambient temperature. The yield is 100 %.

Methyl 3-bromopropionate can react with 2-Methyl-1H-benzoimidazole to get 1-(2-Methoxycarbonylethyl)-2-methylbenzimidazole.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it is harmful if swallowed. Therefore, you should wear suitable protective clothing and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCC(=O)OC
(2) InChI: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
(3) InChIKey: KQEVIFKPZOGBMZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1600mg/kg (1600mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION	National Technical Information Service. Vol. OTS0570991,