5-(2-chloro-6-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71774
• Molecular Formular: C13H11ClO4
• Molecular Mass: 266.67704
• Monoisotopic Mass: 266.03458651
• SMILES: o1c(ccc1C(=O)O)COc1c(cccc1Cl)C
• Canonical SMILES: OC(=O)c1ccc(o1)COc1c(C)cccc1Cl
• InChI: InChI=1S/C13H11ClO4/c1-8-3-2-4-10(14)12(8)17-7-9-5-6-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: IJRZZPXUKJUXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chloro-6-methylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2-Chloro-6-methylphenoxy)methyl]-2-furoic acid; 5-(2-chloro-6-methylphenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD03421883
• PubChem SID: 162104014
• PubChem CID: 7015952

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9361833
• LogD (pH = 7.4): -0.16428733
• Log P: 3.2953444
• Molar Refractivity: 66.5044 cm^3
• Polarizability: 25.370317 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.87

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%