2-(3-bromophenoxy)propanoic acid

• ChemBase ID: 25759
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(C(Oc1cc(Br)ccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)Br)C
• InChI: InChI=1S/C9H9BrO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)
• InChIKey: CVTUTWGZPGJAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41183-67-9
• MDL Number: MFCD01910032
• PubChem SID: 160989066
• PubChem CID: 608101

CALCULATED PROPERTIES

• Acid pKa: 2.7122076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08507624
• LogD (pH = 7.4): -0.8692411
• Log P: 2.6310747
• Molar Refractivity: 50.7225 cm^3
• Polarizability: 19.985281 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.662

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%