5-chloro-2-(3-chlorophenoxy)benzoic acid

• ChemBase ID: 237879
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c(Oc2cc(Cl)ccc2)ccc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)Oc1cccc(c1)Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-8-2-1-3-10(6-8)18-12-5-4-9(15)7-11(12)13(16)17/h1-7H,(H,16,17)
• InChIKey: KDMGEYNUMSEUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-chlorophenoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(3-chlorophenoxy)benzoic acid
• Synonyms: 5-chloro-2-(3-chlorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD18580142
• PubChem SID: 164293789
• PubChem CID: 12602965

CALCULATED PROPERTIES

• Acid pKa: 3.4005325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2521405
• LogD (pH = 7.4): 0.9364242
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.781391 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.077

Product Information

• Purity: 95%