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2-Butynedioic acid

2-Butynedioic acid structure

CAS No:
142-45-0
Formula:
C4H2O4
Chemical Name:
2-Butynedioic acid
Synonyms:
2-Butynedioic acid;Acetylenedicarboxylic acid;Butynedioic acid;2-Butyne-1,4-dioic acid;NSC 1903;NSC 631597
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

Butynedioic acid is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a C4-dicarboxylic acid and an acetylenic compound. It is a conjugate acid of an acetylenedicarboxylate(1-).

2-Butynedioic acid Basic Attributes

Molecular Weight：

114.06

Exact Mass：

114.06

BRN：

878357

EC Number：

205-536-0

UNII：

2D2OJ4KO44

NSC Number：

631597|1903

DSSTox ID：

DTXSID3059715

HScode：

29171990

Characteristics

PSA：

74.6

XLogP3：

0.1

Appearance：

White or cream to beige Crystalline Powder or Crystals

Density：

1.7±0.1 g/cm3

Melting Point：

193-194 °C

Boiling Point：

362.4°C at 760 mmHg

Flash Point：

131 °C

Refractive Index：

1.560

Water Solubility：

H2O: soluble

Storage Conditions：

2-8°C

Vapor Pressure：

3.08E-06mmHg at 25°C

Safety Information

Packing level：

Ⅲ

Hazard category：

6.1

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

25-36/37/38

safety instructions：

26-45-37/39

Marks：

T,Xi

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H315-H319-H335

GHS Classification：

|Danger|H301 (95.65%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, 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.

Drug Information

MeSH Entry Terms：

2-butynedioic acid

2-Butynedioic acid Use and Manufacturing

Methods of Manufacturing

Using α, β-dibromosuccinic acid as raw material, remove HBr in alkaline solution to obtain sodium butylate. The preparation process of sodium butylate: prepare sodium hydroxide solution, cool, and add α, β-dibromosuccinic acid successively. After the addition, the temperature is increased to 40°C for 3 hours. Cool and crystallize to below 10°C, filter, crystallize and dry to obtain sodium butylate. The yield is 75-87%.

Uses

Pharmaceutical intermediates, used in the production of antidote sodium dimercaptosuccinate.

Manufacturing Info：

2-Butynedioic acid: ACTIVE

Computed Properties

Molecular Weight:114.06
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:113.99530854
Monoisotopic Mass:113.99530854
Topological Polar Surface Area:74.6
Heavy Atom Count:8
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Butyllithium

Carbon dioxide

Downstream Products

Carbon dioxide

Propiolic acid

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