methyl 2-(5-formylfuran-2-yl)benzoate

• ChemBase ID: 229053
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1(oc(cc1)C=O)c1c(C(=O)OC)cccc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1C(=O)OC
• InChI: InChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3
• InChIKey: BTPZHXDOZOEYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-formylfuran-2-yl)benzoate
• IUPAC Traditional name: methyl 2-(5-formylfuran-2-yl)benzoate
• Synonyms: 2-(5-Formyl-furan-2-yl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD02067342
• PubChem SID: 164284963
• PubChem CID: 763803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3166983
• LogD (pH = 7.4): 2.3166983
• Log P: 2.3166983
• Molar Refractivity: 62.0719 cm^3
• Polarizability: 24.47044 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%