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Methyl 3-bromopropanoate

Methyl 3-bromopropanoate structure

CAS No:
3395-91-3
Formula:
C4H7BrO2
Chemical Name:
Methyl 3-bromopropanoate
Synonyms:
Propanoic acid,3-bromo-,methyl ester;Propionic acid,3-bromo-,methyl ester;Methyl 3-bromopropanoate;β-Bromopropionic acid methyl ester;Methyl β-bromopropionate;Methyl 3-bromopropionate;3-Bromopropanoic acid methyl ester;3-Bromopropionic acid methyl ester;NSC 3705
Categories:
Chemical Reagents > Organic Reagents

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Description

Very slightly yellow liquid

Methyl 3-bromopropanoate Basic Attributes

Molecular Weight：

167

Exact Mass：

167.00

EC Number：

222-247-5

UNII：

Y803CH1P4W

NSC Number：

3705

DSSTox ID：

DTXSID6063010

HScode：

2915900090

Characteristics

PSA：

26.3

XLogP3：

0.8

Appearance：

Very slightly yellow liquid.

Density：

1.4897 g/cm³ @ Temp: 15 °C

Melting Point：

75°C

Boiling Point：

80 °C @ Press: 27 Torr

Flash Point：

75.0±0.0 °C

Refractive Index：

1.453

Water Solubility：

Immiscible

Storage Conditions：

Store at R.T.

Safety Information

Packing level：

I; II; III

Hazard category：

6.1

wgk germany：

hazard class code：

R22;R36/37/38

safety instructions：

S26-S37/39

RTECS Number：

UA2451790

Marks：

Xn:Harmful;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Methyl 3-bromopropanoate Use and Manufacturing

Methods of Manufacturing

Methyl propiolate [(52] ml, 0. [583] mol) is combined with recrystallized N [BROMO-SUCCINIMIDE] (120 g, 0.674 mol) in 1, 700 ml acetone under nitrogen. The solution is treated with silver nitrate (9.9 g, 0.0583 mol) neat in a single lot and the reaction is stirred 6 h at RT. The acetone is removed under reduced pressure [(25°C, ] bath temperature) to provide a gray slurry. The slurry is washed with 2 x 200 ml hexane, the gray solid is removed by filtration, and the filtrate is concentrated in vacuo to provide 95 g of a pale yellow oily residue. The crude material is distilled via short path under reduced pressure [(65 °C, ] about 25 mm Hg) into a dry ice/acetone cooled receiver to give 83.7 g (88percent) of methyl-3-bromo-propiolate as a pale yellow oil. Anal. calc'd for [C4H3BRO2] : C, 29.48 ; H, 1.86. Found: C, 29.09 ; H, 1.97.

Manufacturing Info：

Propanoic acid, 3-bromo-, methyl ester: ACTIVE

Computed Properties

Molecular Weight:167.00
XLogP3:0.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:165.96294
Monoisotopic Mass:165.96294
Topological Polar Surface Area:26.3
Heavy Atom Count:7
Complexity:62.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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