2-methyl-5-phenylfuran-3-carbonyl chloride

• ChemBase ID: 80643
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: o1c(c(cc1c1ccccc1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1cc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H9ClO2/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: UJABSZITRMATFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenylfuran-3-carbonyl chloride
• IUPAC Traditional name: 2-methyl-5-phenylfuran-3-carbonyl chloride
• Synonyms: 2-Methyl-5-phenylfuran-3-carbonyl chloride

Database IDs

• CAS Number: 175276-57-0
• MDL Number: MFCD00221071
• PubChem SID: 162067763
• PubChem CID: 2776432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0711918
• LogD (pH = 7.4): 3.0711918
• Log P: 3.0711918
• Molar Refractivity: 59.8495 cm^3
• Polarizability: 23.653736 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-88°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%