3-(2-bromophenoxy)propanoic acid

• ChemBase ID: 259063
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(CCOc1c(Br)cccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1Br
• InChI: InChI=1S/C9H9BrO3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: YRCVMOJOHSPJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-bromophenoxy)propanoic acid
• Synonyms: 3-(2-bromophenoxy)propanoic acid

Database IDs

• CAS Number: 165538-35-2
• MDL Number: MFCD02295726
• PubChem SID: 164314973
• PubChem CID: 16775454

CALCULATED PROPERTIES

• Acid pKa: 3.1451716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029299771
• LogD (pH = 7.4): -1.1552758
• Log P: 2.2993233
• Molar Refractivity: 50.928 cm^3
• Polarizability: 19.992573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%