5-Hydroxymethyl-2-furoic acid
Grundinformationen
- CAS
6338-41-6- Standard-SMILES
O=C(O)c1ccc(CO)o1- InChIKey
PCSKKIUURRTAEM-UHFFFAOYSA-N- Summenformel
- C6H6O4
- Durchschnittliche Molmasse
- 142,11 g/mol
- Monoisotopische Masse
- 142,02660867
Überblick
5-hydroxymethyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a nematicide, a fungal metabolite, a bacterial xenobiotic metabolite and a human urinary metabolite. It is an aromatic primary alcohol and a furoic acid.
Namen und Bezeichner
- Bevorzugter Name
- 5-Hydroxymethyl-2-furoic acid
- IUPAC
- 5-(hydroxymethyl)furan-2-carboxylic acid
- Englischer Name
- 5-Hydroxymethyl-furan-2-carboxylic acid
- Summenformel
- C6H6O4
- Molmasse
- 142.11
Namen und Synonyme
6338-41-65-Hydroxymethyl-2-furancarboxylic acid5-(hydroxymethyl)furan-2-carboxylic acidSumiki's acid5-Hydroxymethyl-2-furoic acid5-Hydroxymethyl-furan-2-carboxylic acid5-(Hydroxymethyl)-2-furoic acid5-hydroxymethylfuran-2-carboxylic acid2-Furancarboxylic acid, 5-(hydroxymethyl)-5-hydroxymethylfuroic acidDTXSID50330982-Furoic acid, 5-(hydroxymethyl)-
Weitere Namen anzeigen
5-Hydroxymethyl-2-furanoic acid65-IRARECHEM AL BD 0265Furathiocarb Impurity 35-(HYDROXYMETHYL)-2-FUROICACID5-hydroxymethyl-2-furanic acid5-(hydroxymethyl)-2-furancarboxylate
5-hydroxymethylfuranoic acidNSC 40739CHEBI:89118JI63TD4992NSC-40739DTXCID3013098HMFA compoundRefChem:536248
Datenbank-Bezeichner
- CAS
6338-41-6- PubChem CID
- 80642
- DTXSID
DTXSID5033098- ChEMBL
CHEMBL468037- ChEBI
CHEBI:89118- UNII
- JI63TD4992
- EC Number
- 675-513-1
- Nikkaji
- J13.610G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 70,7 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 134
Experimentelle und physikochemische Eigenschaften
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 247 °C · 247°C (dec.)
- Siedepunkt
- 349.4 · 349.4±32.0 °C(Predicted)
- Dichte
- 1.441 · 1.441±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 3.11 · 3.11±0.10(Predicted)
- Farbe
- White to Light Beige
- Stabilität
- Light Sensitive, Very Hygroscopic
- InChI
- 1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
- InChIKey
- PCSKKIUURRTAEM-UHFFFAOYSA-N
- SMILES
- [o]1c(ccc1C(=O)O)CO
- LogP
- -0.55 · -0.550 (est)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 42 reports by companies from 5 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
- WGK 3
- hs_code
- 2932190090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Anwendungen
VerwendenOxidation of 5-Hydroxymethyl-2-furancarboxylic Acid is used for green synthesis of 2,5-Furandicarboxylic Acid (F863750), one of the most important chemical building blocks from biomass.
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group.
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