4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid

• ChemBase ID: 273601
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: c1(cc(oc1C)C(=O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(oc1C)C(=O)O
• InChI: InChI=1S/C8H7ClO4/c1-4-5(6(10)3-9)2-7(13-4)8(11)12/h2H,3H2,1H3,(H,11,12)
• InChIKey: ZGZNFCAAUDQIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid
• Synonyms: 4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD18785520
• PubChem SID: 164329511
• PubChem CID: 52908338

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.469296
• Log P: 0.985628
• Molar Refractivity: 46.0108 cm^3
• Polarizability: 17.096064 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.143115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3449132

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%