アセチレンジカルボン酸

2-Butynedioic acid

HCID 371
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基本情報

CAS
142-45-0
標準SMILES
O=C(O)C#CC(=O)O
InChIKey
YTIVTFGABIZHHX-UHFFFAOYSA-N
分子式
C4H2O4
平均分子量
114.06 g/mol
単同位体質量
113.99530854

概要

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-).

名称と識別子

優先名称
2-Butynedioic acid
IUPAC
but-2-ynedioic acid
現地名
アセチレンジカルボン酸
英語名
Acetylenedicarboxylic acid
分子式
C4H2O4
分子量
114.06

名称と別名

acetylenedicarboxylic acid142-45-02-butynedioic acidbut-2-ynedioic acidButynedioic acidNSC-1903NSC-6315972D2OJ4KO44DTXSID3059715CHEBI:30781RefChem:468155DTXCID9034608
名称をさらに表示
アセチレンジカルボン酸ブチン二酸2-ブチン二酸2-ButynedioateButyne acidbutynedioicaciAcetylen-dicarbonsαure
205-536-0acetylenedicarboxylate2-Butyne-1,4-dioic acidMFCD00004362acetylene dicarboxylic acid2-ButynedioicAcidNSC631597NSC 631597

データベース識別子

CAS
142-45-0
PubChem CID
371
DTXSID
DTXSID3059715
ChEMBL
CHEMBL1874364
ChEBI
CHEBI:30781
UNII
2D2OJ4KO44
EC Number
205-536-0
Nikkaji
J2.544E

物性

構造計算による物性

XLogP
0.1
極性表面積
74.6 Ų
水素結合供与体数
2
水素結合受容体数
4
回転可能結合数
0
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesCrystal structure
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
180 · 180-187 °C (dec.) (lit.)
沸点
133.5 °C · 133.5°C (rough estimate)
比重(密度)
1.1794 · 1.1794 (rough estimate)
屈折率
1.526 · 1.5260 (estimate)
闪点
131 °C · 131 °C
貯蔵温度
2 · 2-8°C

化学的性質

化学的特性cream coloured to beige crystalline powder or

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Butynedioic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Sigma-Aldrich MSDS] See Butynediol and Propiolic acid.
Hazard Classes and CategoriesAcute Tox. 3 (95.8%)

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 2811 6.1/PG 3
hs_code
29171990
risk_code
25-36/37/38
化審法
(2)-3393

化学と産業

用途と製造

General Manufacturing Information2-Butynedioic acid: ACTIVE
応用分野 · 1 件

使用Acetylenedicarboxylic acid is employed in the preparation of dimethyl acetylenedicarboxylate and potassium hydrogenacetylenedicarboxylate. It is also used as a laboratory reagent. Further, it is used as a precursor in organic synthesis and also serves as a pharmaceutical intermediate.

調製方法 · 1 件

純化方法The acid is soluble in Et2O and crystallises from Et2O/pet ether (m 183-183.5o), or H2O as the dihydrate which dehydrates in a desiccator over conc H2SO4 in a vacuum. The dipicrate crystallises from aqueous ether. For the mono K salt see entry in “Metal-organic Compounds”, Chapter 5. [Abbott et al. Org Synth Coll Vol II 10 1943, Huntress et al. Org Synth Coll Vol IV 329 1963, Beilstein 2 H 801, 2 I 317, 2 II 670, 2 III 1991, 2 IV 2290.]

上流・下流製品情報

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INTATRADE GmbH+49 3493/605464 · [email protected]

補足説明

定義ChEBI: An acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups.

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