2-(2-bromophenoxy)propanoic acid

• ChemBase ID: 25758
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(C(Oc1c(Br)cccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1ccccc1Br)C
• InChI: InChI=1S/C9H9BrO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
• InChIKey: FRWFVFRKYPCAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7414-41-7
• MDL Number: MFCD02295722
• PubChem SID: 160989065
• PubChem CID: 4584878

CALCULATED PROPERTIES

• Acid pKa: 2.6862857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10687746
• LogD (pH = 7.4): -0.8708778
• Log P: 2.6310747
• Molar Refractivity: 50.7225 cm^3
• Polarizability: 19.992 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%