(2E)-3-(furan-2-yl)prop-2-enal

• ChemBase ID: 110348
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: O=C/C=C/c1ccco1
• Canonical SMILES: O=C/C=C/c1ccco1
• InChI: InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H
• InChIKey: VZIRCHXYMBFNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)prop-2-enal; 3-(furan-2-yl)prop-2-enal
• IUPAC Traditional name: 2-propenal, 3-(2-furanyl)-
• Synonyms: 3-(2-Furyl)acrolein; 2-Furanacrolein; trans-3-(2-Furyl)acrolein; (E)-3-(furan-2-yl)acrylaldehyde; β-(2-FURYL)ACROLEIN; Furan-2-acrolein; 3-(2-呋喃基)丙烯醛; 2-呋喃丙烯醛; 反-3-(2-呋喃基)丙烯醛

Database IDs

• CAS Number: 623-30-3; 39511-08-5
• EC Number: 210-785-3
• MDL Number: MFCD00003256
• Beilstein Number: 107570
• PubChem SID: 162095912; 24900974; 24894813
• PubChem CID: 1549521
• FEMA ID: 2494
• Council of Europe Number: 2252
• Flavis Number: 13.034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0377166
• LogD (pH = 7.4): 1.0377166
• Log P: 1.0377166
• Molar Refractivity: 34.5254 cm^3
• Polarizability: 12.627066 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.); 49-52°C; 49-55 °C(lit.)
• Boiling Point: 100-102 °C/12 mmHg(lit.); 143 °C/37 mmHg(lit.); 95°C/5mm
• Flash Point: 210.2 °F; 99 °C; 99°C(210°F)
• Organoleptic: woody; nutty; spicy

Safety Information

• Storage Warning: Air Sensitive
• RTECS: LT8528500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 97%; 99%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C7H6O2

DETAILS

MP Biomedicals - 05214631

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F20602

Packaging
25 g in glass bottle

Sigma Aldrich - W249408

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum