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2-Bromobutyric acid

2-Bromobutyric acid structure

CAS No:
80-58-0
Formula:
C4H7BrO2
Chemical Name:
2-Bromobutyric acid
Synonyms:
Butanoic acid,2-bromo-;Butyric acid,2-bromo-;2-Bromobutanoic acid;α-Bromobutyric acid;2-Bromobutyric acid;α-Bromo-n-butyric acid;DL-α-Bromobutyric acid;DL-2-Bromo-n-butyric acid;(±)-2-Bromobutyric acid;(±)-α-Bromobutanoic acid;(RS)-α-Bromobutyric acid;(RS)-2-Bromobutyric acid;(±)-2-Bromobutanoic acid;NSC 8024;2385-70-8
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

clear yellow liquid

2-Bromobutyric acid Basic Attributes

Molecular Weight：

167

Exact Mass：

167.00

BRN：

1720950

EC Number：

201-294-5

NSC Number：

8024

HScode：

29349990

Characteristics

PSA：

37.3

XLogP3：

1.39

Appearance：

Clear yellow Liquid

Density：

1.5671 g/cm³ @ Temp: 20 °C

Melting Point：

-4 °C

Boiling Point：

181-182 °C

Flash Point：

>230 °F

Refractive Index：

1.493

Water Solubility：

H2O: 66 g/L (20 ºC)

Storage Conditions：

2-8°C

Toxicity：

Oral-Mouse LD50: 310 mg/kg

Flammability characteristics：

Thermal decomposition to emit toxic bromide fumes

Safety Information

Packing level：

Hazard category：

Transport codes：

3265

wgk germany：

hazard class code：

22-36/37/38-34-38-11

safety instructions：

26-28A-24-16-9-2-45-36/37/39

Marks：

Xn,C,F

Storage features：

Warehouse ventilated, dry and low temperature

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H315

GHS Classification：

|Danger|H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 50 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

highly toxic

Drug Information

MeSH Entry Terms：

2-bromobutanoic acid

2-Bromobutyric acid Use and Manufacturing

Methods of Manufacturing

It is obtained by bromination of butyric acid. Put the n-butyric acid and phosphorus trichloride into the enamel pot first, slowly add bromine when heated to 100℃, control the temperature at 100-120℃, keep the temperature for 8h after adding, and drive the hydrobromic acid for 18h, then The finished product is obtained by washing with water and rectifying.

Uses

Used as pesticide and pharmaceutical intermediate

Manufacturing Info：

Butanoic acid, 2-bromo-: ACTIVE

Computed Properties

Molecular Weight:167.00
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:165.96294
Monoisotopic Mass:165.96294
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Complexity:72.1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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