2,5-Dimethyl-3-furosure

2,5-Dimethyl-3-furoic acid

HCID 69465CAS 636-44-2

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)c(C)o1
InChIKey: CNTHHNPBADVTRY-UHFFFAOYSA-N
Summenformel: C7H8O3
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,04734412

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethyl-3-furoic acid
IUPAC: 2,5-dimethylfuran-3-carboxylic acid
Lokaler Name: 2,5-Dimethyl-3-furosure
Englischer Name: 2,5-Dimethyl-3-furoic acid
Summenformel: C7H8O3
Molmasse: 140.14

Namen und Synonyme

2,5-Dimethyl-3-furoic acid636-44-2Pyrotritaric acid2,5-Dimethyl-3-furancarboxylic acidUVINIC ACID3-Furancarboxylic acid, 2,5-dimethyl-UNII-CD1IB488KNCD1IB488KNEINECS 211-257-5NSC 170612NSC-170612DTXSID30212977

Weitere Namen anzeigen

TIMTEC-BB SBB0041652,5-DIMETHYL-3-FUORIC ACID2,5-Dimethyl-3-furoic acid,98%2,5-Dimethyl-3-furoic acid 98%2,5-dimethyl-3-furancarboxylate2,5-Dimethyl-3-furancarboxylicAcid>

3-FUROIC ACID, 2,5-DIMETHYL-RefChem:82945DTXCID60135468211-257-52,5-dimethylfuran-3-carboxylic acidMFCD000821812,5-dimethyl-furan-3-carboxylic acidNSC170612

Datenbank-Bezeichner

CAS: 636-44-2
PubChem CID: 69465
DTXSID: DTXSID30212977
UNII: CD1IB488KN
EC Number: 211-257-5
Nikkaji: J6.912D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 144

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-140 °C (lit.)
Siedepunkt: 240.6 · 240.6±35.0 °C(Predicted)
Dichte: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.56 · 4.56±0.26(Predicted)
Aggregatzustand: powder to crystaline
Farbe: White to Orange to Green
InChI: InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey: CNTHHNPBADVTRY-UHFFFAOYSA-N
SMILES: O1C(C)=CC(C(O)=O)=C1C
CAS Datenbank: 636 · 636-44-2(CAS DataBase Reference)

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 43 reports by companies from 6 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
ridadr: 3261
hs_code: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,5-Dimethyl-3-furoic acid may be used as carboxylato ligand in the preparation of the following titanocene complexes:[Ti(η5-C5H5)2(OOC-dmf)2][Ti(η5-C5H4Me)2(OOC-dmf)2]