2-(3-bromophenoxy)acetic acid

• ChemBase ID: 25760
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(COc1cc(Br)ccc1)O
• Canonical SMILES: OC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CRKQPDCSWOJBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)acetic acid
• IUPAC Traditional name: M-bromophenoxyacetic acid
• Synonyms: (3-Bromophenoxy)acetic acid; (3-Bromo-phenoxy)-acetic acid

Database IDs

• CAS Number: 1798-99-8
• MDL Number: MFCD02081885
• PubChem SID: 160989067
• PubChem CID: 702285

CALCULATED PROPERTIES

• Acid pKa: 2.6013155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74560684
• LogD (pH = 7.4): -1.4444058
• Log P: 2.0623105
• Molar Refractivity: 46.2286 cm^3
• Polarizability: 18.187523 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.353

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%