5-bromo-2-(2-phenylethoxy)benzoic acid

• ChemBase ID: 21769
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OCCc1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCCc1ccccc1
• InChI: InChI=1S/C15H13BrO3/c16-12-6-7-14(13(10-12)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18)
• InChIKey: QKYUPLPJCKWDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-phenylethoxy)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(2-phenylethoxy)benzoic acid
• Synonyms: 5-Bromo-2-(phenethyloxy)benzoic acid

Database IDs

• MDL Number: MFCD07600983
• PubChem SID: 160985076
• PubChem CID: 16641240

CALCULATED PROPERTIES

• Polarizability: 29.310894 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5629268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3239417
• LogD (pH = 7.4): 0.89942396
• Log P: 4.2550445
• Molar Refractivity: 76.7678 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false