2-phenylethyl furan-2-carboxylate

• ChemBase ID: 110864
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: O=C(OCCc1ccccc1)c1ccco1
• Canonical SMILES: O=C(c1ccco1)OCCc1ccccc1
• InChI: InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
• InChIKey: QKPSYARWSBJEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl furan-2-carboxylate
• IUPAC Traditional name: 2-furoic acid, phenethyl ester
• Synonyms: Phenethyl 2-furoate; β-PHENYLETHYL FUROATE; 2-糠酸苯乙酯

Database IDs

• CAS Number: 7149-32-8
• MDL Number: MFCD00016579
• PubChem SID: 162096183; 24901357
• PubChem CID: 251531
• FEMA ID: 2865
• Council of Europe Number: 362
• Flavis Number: 13.006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0501037
• LogD (pH = 7.4): 3.0501037
• Log P: 3.0501037
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.05629 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.139 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)
• Organoleptic: musty

Safety Information

• RTECS: LV2018000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C13H12O3

DETAILS

MP Biomedicals - 05216676

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286508

Packaging
1 sample in glass bottle
100 g in glass bottle