furan-2-carbaldehyde

• ChemBase ID: 80494
• Molecular Formular: C5H4O2
• Molecular Mass: 96.08406
• Monoisotopic Mass: 96.02112937
• SMILES: o1cccc1C=O
• Canonical SMILES: O=Cc1ccco1
• InChI: InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
• InChIKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carbaldehyde
• IUPAC Traditional name: bran oil
• Synonyms: Furan-2-carboxaldehyde; 2-Formylfuran; 2-Furaldehyde; Furfural; 2-Furaldehyde; 2-Furaldehyde, ACS; 2-Furancarboxaldehyde; Furfural; 2-Furaldehyde; 2-FURANCARBOXALDEHYDE, ACS; furan-2-carboxaldehydl; fural; furfuraldehydl; 2-furaldehydl; pyromucic aldehyde; Furfural; 2-呋喃醛; 呋喃-2-甲醛; 2-呋喃甲醛; 呋喃甲醛; 糠醛; 2-呋喃甲醛; 2-呋喃甲醛, ACS

Database IDs

• CAS Number: 98-01-1
• EC Number: 202-627-7
• MDL Number: MFCD00003229
• Beilstein Number: 105755
• Merck Index: 144304
• PubChem SID: 24851188; 24859198; 24900969; 162067614; 24900968
• PubChem CID: 7362
• CHEMBL: 189362
• Chemspider ID: 13863629
• FEMA ID: 2489
• KEGG ID: C14279
• Unique Ingredient Identifier: DJ1HGI319P
• Wikipedia Title: Furfural
• Council of Europe Number: 2014
• Flavis Number: 13.018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7459948
• LogD (pH = 7.4): 0.7459948
• Log P: 0.7459948
• Molar Refractivity: 25.0329 cm^3
• Polarizability: 9.127554 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 83 g/L in water
• Apperance: Colorless oil; very deep brown; Yellow to brown liquid
• Melting Point: -36 °C(lit.); -37°C; -38.7 °C; -38°C
• Boiling Point: 159-163 °C; 161.8 °C at 1013 hPa; 162 °C(lit.); 162°C; 162°C; 54-56-11mm°C
• Flash Point: 140 °F; 60 °C; 60°C; 60°C(140°F); 61.7 °C (Tag closed cup and Pensky-Martens); 62°C (143.6°F)
• Auto Ignition Point: 316 °C hPa; 599 °F
• Density: 1.1563 g/cm^3 at 25 °C; 1.158 g/mL at 20 °C; 1.159; 1.16 g/mL (20 °C); 1.16 g/mL at 25 °C(lit.)
• Refractive Index: 1.5261; n20/D 1.525(lit.); n20/D 1.526
• Vapor Pressure: 13.5 mmHg ( 55 °C); 19.9561 hPa at 60 °C
• Vapor Density: 3.31 (air = 1); 3.31 (vs air)
• Organoleptic: almond; sweet; woody; almond; woody; sweet

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C), Desiccate
• Storage Warning: Air Sensitive; Toxic/Light Sensitive
• RTECS: LT7000000
• European Hazard Symbols: Toxic (T)
• UN Number: 1199; UN1199
• German water hazard class: 2
• Hazard Class: 3; 6.1
• Packing Group: 2; II
• Australian Hazchem: 2W
• Risk Statements: 21-23/25-36/37/38-40; R:21-23/25-36/37-40
• Safety Statements: 26-36/37-45; R; S:26-45-36/37/39
• EU Classification: TF1
• EU Hazard Identification Number: 6.1A
• Emergency Response Guidebook(ERG) Number: 132P
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• LD50: 300–500 mg/kg (oral, mice)
• Explode Limits: 19.3 %
• GHS Hazard statements: H301-H312-H315-H319-H331-H335-H351; H301-H330-H312-H315-H319-H335-H226-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280H-P305+P351+P338-P309-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1199 6.1/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.105)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98%; ≥98.0% (GC); ≥99.0%; 98%; 98% min; 99%
• Grade: ACS; ACS reagent; FG; Kosher; natural; NI; purum; REAGENT; SAJ first grade
• Evaporation Residue: ≤0.5%
• Impurities: ≤0.02 meq/g; ≤0.02 meq/g Titratable acid
• Empirical Formula (Hill Notation): C5H4O2

DETAILS

MP Biomedicals - 02152524

ACS Reagent Grade
Purity: ≥98%

MP Biomedicals - 02158204

1 ml = approx. 1.16 g

Sigma Aldrich - 319910

Packaging
2, 2.5 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - W248908

Packaging
1 kg in glass bottle
5 kg in comp drum
5 kg in poly drum
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - 185914

Packaging
2.5 L in glass bottle
5, 100, 500 mL in glass bottle

Sigma Aldrich - W248924

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum