5-(2,3-dichlorophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71780
• Molecular Formular: C12H8Cl2O4
• Molecular Mass: 287.09552
• Monoisotopic Mass: 285.9799641
• SMILES: o1c(ccc1C(=O)O)COc1cccc(c1Cl)Cl
• Canonical SMILES: OC(=O)c1ccc(o1)COc1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H8Cl2O4/c13-8-2-1-3-9(11(8)14)17-6-7-4-5-10(18-7)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: DGUXQMFHNWGUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dichlorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2,3-dichlorophenoxymethyl)furan-2-carboxylic acid; 5-[(2,3-Dichlorophenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD03421873
• PubChem SID: 162103739
• PubChem CID: 842769

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0268066
• LogD (pH = 7.4): -0.07366404
• Log P: 3.3859677
• Molar Refractivity: 66.268 cm^3
• Polarizability: 25.598087 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.013

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%