5-(4-chloro-2-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71783
• Molecular Formular: C13H11ClO4
• Molecular Mass: 266.67704
• Monoisotopic Mass: 266.03458651
• SMILES: o1c(ccc1C(=O)O)COc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H11ClO4/c1-8-6-9(14)2-4-11(8)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: OTZHOWDFRVZJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chloro-2-methylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(4-chloro-2-methylphenoxymethyl)furan-2-carboxylic acid; 5-[(4-Chloro-2-methylphenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD03421879
• PubChem SID: 162103741
• PubChem CID: 4682003

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9361834
• LogD (pH = 7.4): -0.16428731
• Log P: 3.2953444
• Molar Refractivity: 66.5044 cm^3
• Polarizability: 25.345074 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.1

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%