5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid

• ChemBase ID: 56264
• Molecular Formular: C12H6ClF3O4
• Molecular Mass: 306.6218496
• Monoisotopic Mass: 305.99067101
• SMILES: c1(C(F)(F)F)c(c(Oc2oc(C(=O)O)cc2)ccc1)Cl
• Canonical SMILES: OC(=O)c1ccc(o1)Oc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3O4/c13-10-6(12(14,15)16)2-1-3-7(10)19-9-5-4-8(20-9)11(17)18/h1-5H,(H,17,18)
• InChIKey: JGBBEDOGDOMTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
• Synonyms: 5-[2-Chloro-3-(trifluoromethyl)phenoxy]-2-furoic acid

Database IDs

• MDL Number: MFCD12197756
• PubChem SID: 162061027
• PubChem CID: 46779209

CALCULATED PROPERTIES

• Acid pKa: 3.1352453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4246695
• LogD (pH = 7.4): 0.30639088
• Log P: 3.7625468
• Molar Refractivity: 61.9777 cm^3
• Polarizability: 23.29781 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false