3-Methyl-2-furosure

3-Methyl-2-furoic acid

HCID 78127CAS 4412-96-8

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Grundinformationen

Standard-SMILES: Cc1ccoc1C(=O)O
InChIKey: BNYIQEFWGSXIKQ-UHFFFAOYSA-N
Summenformel: C6H6O3
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,03169405

Überblick

3-Methyl-2-furoic acid is a furoic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-2-furoic acid
IUPAC: 3-methylfuran-2-carboxylic acid
Lokaler Name: 3-Methyl-2-furosure
Englischer Name: 3-Methyl-2-furoic acid
Summenformel: C6H6O3
Molmasse: 126.11

Namen und Synonyme

3-Methyl-2-furoic acid5JP68392HMEINECS 224-571-2NSC-508742DTXSID90196047NSC 508742RefChem:503662DTXCID00118538224-571-24412-96-83-Methylfuran-2-carboxylic acid3-methyl-2-furancarboxylic acid

Weitere Namen anzeigen

Elsholtzic acidTIMTEC-BB SBB0042573-Methylpyromucic Acid3-Methyl-2-furoic acid 97%3-METHYL-2-FUROIC ACID, 98+%3-Methyl-2-furancarboxylicAcid>2-Furancarboxylic acid, 3-methyl-

MFCD000141112-Furancarboxylic acid, 3-methyl-methylpyromucic acid3-METHYLURICACID3-Methyl-2-furanoic acid3-methyluran-2-carboxylic acid3-methyl-furan-2-carboxylic acidAC-26702

Datenbank-Bezeichner

CAS: 4412-96-8
PubChem CID: 78127
DTXSID: DTXSID90196047
ChEBI: CHEBI:194895
UNII: 5JP68392HM
EC Number: 224-571-2
Nikkaji: J205.792A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 121

Physikochemische Eigenschaften

Schmelzpunkt: 134 · 134-138 °C
Siedepunkt: 174.21 °C · 174.21°C (rough estimate)
Dichte: 1.2048 · 1.2048 (rough estimate)
Brechungsindex: 1.4189 · 1.4189 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.45 · 3.45±0.20(Predicted)
Farbe: White to Almost white
BRN: 116183 · 116183
InChI: 1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: BNYIQEFWGSXIKQ-UHFFFAOYSA-N
SMILES: Cc1ccoc1C(O)=O
CAS Datenbank: 4412 · 4412-96-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Methyl-2-furoic acid(4412-96-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29321900
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methyl-2-furoic acid can be used in a palladium-catalyzed cross-coupling between heteroaryl carboxylic acids and aryl bromides leading to arylated heterocycles.1 Also used in a palladium-catalyzed asymmetric hydrogenation.