3-(3-bromophenoxy)propanoic acid

• ChemBase ID: 231412
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(CCOc1cc(Br)ccc1)O
• Canonical SMILES: OC(=O)CCOc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: XXAKGQROEOIMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenoxy)propanoic acid
• IUPAC Traditional name: 3-(3-bromophenoxy)propanoic acid
• Synonyms: 3-(3-Bromo-phenoxy)-propionic acid

Database IDs

• CAS Number: 18386-03-3
• MDL Number: MFCD00774355
• PubChem SID: 164287322
• PubChem CID: 3581034

CALCULATED PROPERTIES

• Acid pKa: 3.1651158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.010669186
• LogD (pH = 7.4): -1.1520562
• Log P: 2.2993233
• Molar Refractivity: 50.928 cm^3
• Polarizability: 19.985853 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%