Cyclobutancarbonsure
Cyclobutylcarboxylic acid · cyclobutanecarboxylate · Cyclobutane-1-carboxylic acid · obutanecarboxyL · Ring butyl forMate · RARECHEM AL BO 0291 · Cyclo-butyl formic a · Cyclobutancarbonsure
Identifikatoren & physikalische Daten
| CAS No. | 3721-95-7 |
|---|---|
| Summenformel | C5H8O2 |
| Durchschnittliche Molmasse | 100,12 g/mol |
| Monoisotopische Masse | 100,0524295 g/mol |
| SMILES | O=C(O)C1CCC1 |
| InChIKey | TXWOGHSRPAYOML-UHFFFAOYSA-N |
| PubChem CID | 19494 |
| ChEMBL | CHEMBL3560137 |
| EC No. | 223-072-7 |
| DTXSID | DTXSID3057725 |
| Lokaler Name | Cyclobutancarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 84,1 |
| Stoffklassen | Other Classes -> Organic Acids |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Physical Description | Colorless liquid with a stench[Alfa Aesar MSDS] |
| Collision Cross Section | 121.73 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | −7.5 °C(lit.) |
| Siedepunkt | 195 °C(lit.) |
| Dichte | 1.047 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.444(lit.) |
| Flammpunkt | 183 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Chloroform, MethanolSlightly soluble in water. |
| pKa (Säurekonstante) | pK1:4.785 (25°C) |
| Aggregatzustand | Liquid |
| Wichte | 1.047 |
| Farbe | Clear colorless to yellow |
| BRN | 1816777 |
| InChI | 1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7) |
| InChIKey | TXWOGHSRPAYOML-UHFFFAOYSA-N |
| SMILES | OC(=O)C1CCC1 |
| CAS Datenbank | 3721-95-7(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclobutane carboxylic acid(3721-95-7) |
| EPA chemische Informationen | Cyclobutanecarboxylic acid (3721-95-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 104 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclobutanecarboxylic acidStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24735Cyclobutanecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 1,270 mg/kg[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (37.5%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3265 |
| Zollcode | 29162000 |
| RTECS-Nr. | GU1335000 |
| R-Sätze (R) | 36/37/38-34-20/21/22 |
| Gefahrensymbole | Xi,C |
| Sicherheitshinweise (S) | 23-24/25-36-26-45-36/37/39 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe |
Anwendungen & Verwendung
Verwenden
Cyclobutanecarboxylic acid is used in water treatment, row materials for sodium fluosilicate potassium fluosilicateammonium fluosilicatecopper fluosilicatebarium fluosilicate and other fluosilicates and silicic tetrafluoride. It is also used in refining lead of electrolysis, as mordant and in the treatment of metal surface.
Herstellung & Synthese
synthetische
Cyclobutanecarboxylic acid synthesis: Put 1,1-Cyclobutanedicarboxylic acid into a distillation device for heating, decarboxylate at about 160°C to release carbon dioxide, then heat for distillation, collect 189-195°C fractions as crude product, and re-distill to obtain the finished product cyclobutanecarboxylic acid. Yield 86%-91%.