5-(3-chloro-4-fluorophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 122202
• Molecular Formular: C12H8ClFO4
• Molecular Mass: 270.6409232
• Monoisotopic Mass: 270.00951464
• SMILES: c1(oc(cc1)COc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: UXWZMHGDRKKRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chloro-4-fluorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-((3-chloro-4-fluorophenoxy)methyl)furan-2-carboxylic acid; 5-(3-chloro-4-fluorophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD03421870
• PubChem SID: 162216555
• PubChem CID: 4640592

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56546396
• LogD (pH = 7.4): -0.53500676
• Log P: 2.924625
• Molar Refractivity: 61.6796 cm^3
• Polarizability: 23.423447 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.793

Product Information

• Purity: 95%