2-(4-methoxybenzoyl)furan

• ChemBase ID: 267960
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(C(=O)c2ccc(cc2)OC)occc1
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ccco1
• InChI: InChI=1S/C12H10O3/c1-14-10-6-4-9(5-7-10)12(13)11-3-2-8-15-11/h2-8H,1H3
• InChIKey: NESMDKYJXUDIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)furan
• IUPAC Traditional name: 2-(4-methoxybenzoyl)furan
• Synonyms: 2-[(4-methoxyphenyl)carbonyl]furan; 2-furyl(4-methoxyphenyl)methanone

Database IDs

• CAS Number: 15970-74-8
• MDL Number: MFCD03138089
• PubChem SID: 164323870
• PubChem CID: 884441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3351743
• LogD (pH = 7.4): 2.3351743
• Log P: 2.3351743
• Molar Refractivity: 55.4876 cm^3
• Polarizability: 21.363321 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%