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

• ChemBase ID: 92849
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: o1c(c(cc1C)C(=O)Cl)c1ccccc1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C12H9ClO2/c1-8-7-10(12(13)14)11(15-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: PMRQXXGRXBJTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenylfuran-3-carbonyl chloride
• IUPAC Traditional name: 5-methyl-2-phenylfuran-3-carbonyl chloride
• Synonyms: 5-methyl-2-phenyl-3-furoyl chloride; 5-Methyl-2-phenylfuran-3-carbonyl chloride; 5-Methyl-2-phenyl-3-furoyl chloride 97%

Database IDs

• CAS Number: 183210-32-4
• MDL Number: MFCD08435904
• PubChem SID: 162079547
• PubChem CID: 15269737

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: 23.658464 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-125°C/0.5mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%