3-bromo-4-(2-phenylethoxy)benzoic acid

• ChemBase ID: 21776
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: C(=O)(c1cc(c(cc1)OCCc1ccccc1)Br)O
• Canonical SMILES: Brc1cc(ccc1OCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H13BrO3/c16-13-10-12(15(17)18)6-7-14(13)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18)
• InChIKey: NQXZQUXYPKGUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(2-phenylethoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(2-phenylethoxy)benzoic acid
• Synonyms: 3-Bromo-4-(phenethyloxy)benzoic acid

Database IDs

• MDL Number: MFCD08081803
• PubChem SID: 160985083
• PubChem CID: 16641241

CALCULATED PROPERTIES

• Acid pKa: 4.2287183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9634998
• LogD (pH = 7.4): 1.2413325
• Log P: 4.2550445
• Molar Refractivity: 76.7678 cm^3
• Polarizability: 29.315632 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false