2,4-dimethylfuran-3-carbonyl chloride

• ChemBase ID: 101474
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(c(occ1C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1c(C)coc1C
• InChI: InChI=1S/C7H7ClO2/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3
• InChIKey: NOEQXZGBSMGWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylfuran-3-carbonyl chloride
• IUPAC Traditional name: 2,4-dimethylfuran-3-carbonyl chloride
• Synonyms: 2,4-dimethyl-3-furoyl chloride

Database IDs

• CAS Number: 15139-39-6
• MDL Number: MFCD13151978
• PubChem SID: 162088560
• PubChem CID: 13019985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0173867
• LogD (pH = 7.4): 2.0173867
• Log P: 2.0173867
• Molar Refractivity: 39.877 cm^3
• Polarizability: 14.557841 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%