prop-2-en-1-yl furan-2-carboxylate

• ChemBase ID: 107364
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C=CCOC(=O)c1ccco1
• Canonical SMILES: C=CCOC(=O)c1ccco1
• InChI: InChI=1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2
• InChIKey: SJRQTHAMRUOPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl furan-2-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl furan-2-carboxylate
• Synonyms: ALLYL FUROATE; Allyl 2-furoate; 糠酸烯丙酯

Database IDs

• CAS Number: 4208-49-5
• EC Number: 224-128-3
• MDL Number: MFCD00016580
• PubChem SID: 24900806; 162094556
• PubChem CID: 61337
• FEMA ID: 2030
• Council of Europe Number: 360
• Flavis Number: 13.004

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7682192
• LogD (pH = 7.4): 1.7682192
• Log P: 1.7682192
• Molar Refractivity: 39.6369 cm^3
• Polarizability: 15.092304 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Boiling Point: 206-209 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.181 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Organoleptic: caramel; fruity

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C8H8O3

DETAILS

MP Biomedicals - 05203442

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203009

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