4-(2,6-dibromo-4-methylphenoxymethyl)benzoic acid

• ChemBase ID: 228283
• Molecular Formular: C15H12Br2O3
• Molecular Mass: 400.06198
• Monoisotopic Mass: 397.91531824
• SMILES: c1(c(cc(cc1Br)C)Br)OCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1c(Br)cc(cc1Br)C
• InChI: InChI=1S/C15H12Br2O3/c1-9-6-12(16)14(13(17)7-9)20-8-10-2-4-11(5-3-10)15(18)19/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: UDOOBWSBFFWDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dibromo-4-methylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(2,6-dibromo-4-methylphenoxymethyl)benzoic acid
• Synonyms: 4-(2,6-Dibromo-4-methyl-phenoxymethyl)-benzoic acid

Database IDs

• MDL Number: MFCD03148788
• PubChem SID: 164284193
• PubChem CID: 2337871

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.799471
• LogD (pH = 7.4): 2.126737
• Log P: 5.248557
• Molar Refractivity: 84.6768 cm^3
• Polarizability: 32.29089 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.526

Product Information

• Purity: 95%