2-Butinsure

2-Butynoic acid

HCID 68535CAS 590-93-2

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Grundinformationen

Standard-SMILES: CC#CC(=O)O
InChIKey: LUEHNHVFDCZTGL-UHFFFAOYSA-N
Summenformel: C4H4O2
Durchschnittliche Molmasse: 84,07 g/mol
Monoisotopische Masse: 84,02112937

Namen und Bezeichner

Bevorzugter Name: 2-Butynoic acid
IUPAC: but-2-ynoic acid
Lokaler Name: 2-Butinsure
Englischer Name: 2-Butynoic acid
Summenformel: C4H4O2
Molmasse: 84.07

Namen und Synonyme

2-Butynoic acid590-93-2but-2-ynoic acidTetrolic acid1-Propynecarboxylic acid3-Methylpropiolic acidW3AM9ANZ22NSC-174116DTXSID4060444RefChem:468156DTXCID6042521209-695-7

Weitere Namen anzeigen

2-Butynoic2-Butyl acid2- butynic acid2-Butynolc acid2-Butynoate acid2-Butynoicacid,98%

MFCD000043632-butynoicacidbutynoic acid2-Butynoic acid, 98%Tetrolsaure2-butynic acid2-butylnoic acidEINECS 209-695-7

Datenbank-Bezeichner

CAS: 590-93-2
PubChem CID: 68535
DTXSID: DTXSID4060444
ChEMBL: CHEMBL4073377
UNII: W3AM9ANZ22
EC Number: 209-695-7
Nikkaji: J6.755E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 112

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-80 °C (lit.)
Siedepunkt: 200 · 200-203°C
Dichte: 0 · 0,9641 g/cm3
Brechungsindex: 1.3918 · 1.3918 (estimate)
Flammpunkt: 200 · 200-203°C
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 50 mg/mL, · water: soluble50mg/mL, clear to very slightly hazy, colorless to very faintly yellow
Aggregatzustand: Powder
pka: 2.62 · 2.62(at 25℃)
Farbe: White to yellow
Wasserlöslichkeit: Soluble in water. Slightly soluble in methanol and chloroform.
BRN: 1740205 · 1740205
InChI: 1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)
InChIKey: LUEHNHVFDCZTGL-UHFFFAOYSA-N
SMILES: CC#CC(O)=O
CAS Datenbank: 590 · 590-93-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Butynoic acid(590-93-2)
EPA chemische Informationen: 2 · 2-Butynoic acid (590-93-2)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29161900
risk_code: 34-20/21/22
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Butynoic acid is used as an intermediate in organic synthesis and pharmaceuticals. It is used as a synthon in various reactions, which includes cylcoalkylation of phenols to flavones and chromones. It is involved in the cyclization of gamma-butyrolactones. It is also used in the synthesis of Z-trisubstituted olefins through μ-alkylation. It plays an important role in the preparation of chirally pure 1,2,3,4-tetrahydroisoquinoline analogs, which finds application as anti-cancer agents.