furan-3-ylmethanol

• ChemBase ID: 59389
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: o1cc(cc1)CO
• Canonical SMILES: OCc1cocc1
• InChI: InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
• InChIKey: STJIISDMSMJQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-ylmethanol; (furan-3-yl)methanol
• IUPAC Traditional name: 3-hydroxymethylfuran
• Synonyms: furan-3-ylmethanol; (Fur-3-yl)methanol; 3-(Hydroxymethyl)furan; 3-Furylmethanol; 3-(Hydroxymethyl)furan; Furan-3-methanol; 3-FURANMETHANOL; 3-呋喃甲醇; 呋喃-3-甲醇

Database IDs

• CAS Number: 4412-91-3
• EC Number: 224-570-7
• MDL Number: MFCD00005352
• Beilstein Number: 106456
• PubChem SID: 24871703; 162064152; 24851756
• PubChem CID: 20449

CALCULATED PROPERTIES

• Acid pKa: 14.41085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34614158
• LogD (pH = 7.4): 0.34614152
• Log P: 0.34614158
• Molar Refractivity: 25.3873 cm^3
• Polarizability: 9.672167 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Boiling Point: 79-80 °C/17 mmHg(lit.); 79-80°C/17mm
• Flash Point: 100.4 °F; 38 °C; 38°C
• Density: 1.139 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.); n20/D 1.486
• Hydrophobicity(logP): 0.28

Safety Information

• Storage Warning: Flammable/Irritant/Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

Sigma Aldrich - 196398

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 48065

Caution
may discolor to yellow on storage