(R)-Tetrahydro-3-furoic acid

HCID 4661317CAS 89364-31-8

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C1CCOC1
InChIKey: BOTREHHXSQGWTR-UHFFFAOYSA-N
Summenformel: C5H8O3
Durchschnittliche Molmasse: 116,11 g/mol
Monoisotopische Masse: 116,04734412

Namen und Bezeichner

Bevorzugter Name: (R)-Tetrahydro-3-furoic acid
IUPAC: oxolane-3-carboxylic acid
Englischer Name: Tetrahydro-3-furoic acid
Summenformel: C5H8O3
Molmasse: 116.12

Namen und Synonyme

Oxolane-3-carboxylic Acid(R)-Tetrahydro-3-furoic acidRefChem:407461629-382-2663-296-689364-31-8tetrahydrofuran-3-carboxylic acidTetrahydro-3-furoic acidTetrahydro-3-furancarboxylic acidTetrahydro-furan-3-carboxylic acid3-Furancarboxylic acid, tetrahydro-MFCD00075173

Weitere Namen anzeigen

3-TetrahydrofuroicRARECHEM AL BE 0888(?-Tetrahydro-3-furoic acid3-Carboxylic tetrahydrofuranTetrahydrofuran-3-carboxy...Tetrahydro-3-furoic acid ,99%Tetrahydrofuran-3-arboxylic acid

CHEMBL22283063-Carboxytetrahydrofuran3-tetrahydrofuroic acidrac-tetrahydro-3-furoic acidSCHEMBL226904(RS)-3-Tetrahydrofuroic acidorb3030421SCHEMBL1025500

Datenbank-Bezeichner

CAS: 89364-31-8
PubChem CID: 4661317
DTXSID: DTXSID00405339
ChEMBL: CHEMBL2228306
EC Number: 629-382-2
Nikkaji: J667.535B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 99,8

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-130 °C
Siedepunkt: 140 °C15 · 140 °C15 mm Hg(lit.)
Dichte: 1.214 g/mL · 1.214 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4605(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Acetone, Chloroform (Slightly)
pka: 4.33 · 4.33±0.20(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to pale yellow
InChI: InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKey: BOTREHHXSQGWTR-UHFFFAOYSA-N
SMILES: O1CCC(C(O)=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (97.8%): 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 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (97.8%)

Eye Irrit. 2A (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2932190090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenTetrahydro-3-furoic Acid can be used in the synthesis of anti-tumor compounds comprising of hydroxyisovalerylshikonin analogs. Furthermore, the compound is a reagent in the synthesis of class II c-Met inhibitors, in the treatment of c-Met dependant tumors.