furan-2-ylmethyl benzoate

• ChemBase ID: 138505
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1ccc(cc1)C(=O)OCc1ccco1
• Canonical SMILES: O=C(c1ccccc1)OCc1ccco1
• InChI: InChI=1S/C12H10O3/c13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h1-8H,9H2
• InChIKey: OYUZXJBNSJHTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl benzoate
• IUPAC Traditional name: furan-2-ylmethyl benzoate
• Synonyms: 2-Furylmethyl benzoate; Furfuryl benzoate; 2-呋喃甲基苯甲酸酯; 苯甲酸糠酯

Database IDs

• CAS Number: 34171-46-5
• MDL Number: MFCD01104154
• PubChem SID: 24860288; 162232760
• PubChem CID: 250093

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7614424
• LogD (pH = 7.4): 2.7614424
• Log P: 2.7614424
• Molar Refractivity: 55.0868 cm^3
• Polarizability: 21.204588 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Boiling Point: 117-119 °C/1.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.177 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10O3

DETAILS

Sigma Aldrich - 335118

Packaging
5 g in glass bottle