5-(4-chlorophenyl)-2-methylfuran-3-carbonyl chloride

• ChemBase ID: 86342
• Molecular Formular: C12H8Cl2O2
• Molecular Mass: 255.09672
• Monoisotopic Mass: 253.99013486
• SMILES: o1c(c(cc1c1ccc(cc1)Cl)C(=O)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C12H8Cl2O2/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3
• InChIKey: FFBPNWVXORPKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-methylfuran-3-carbonyl chloride
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-methylfuran-3-carbonyl chloride
• Synonyms: 5-(4-Chlorophenyl)-2-methylfuran-3-carbonyl chloride

Database IDs

• CAS Number: 175276-63-8
• MDL Number: MFCD00275557
• PubChem SID: 162073458
• PubChem CID: 2798513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6752365
• LogD (pH = 7.4): 3.6752365
• Log P: 3.6752365
• Molar Refractivity: 64.6543 cm^3
• Polarizability: 25.534548 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Corrosive