2-(2-bromophenoxy)acetic acid

• ChemBase ID: 25667
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(COc1c(Br)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1Br
• InChI: InChI=1S/C8H7BrO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: AZYODYPUWJPKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenoxy)acetic acid
• IUPAC Traditional name: O-bromophenoxyacetic acid
• Synonyms: (2-Bromophenoxy)acetic acid; 2-(2-bromophenoxy)acetic acid

Database IDs

• CAS Number: 1879-56-7
• MDL Number: MFCD00234407
• PubChem SID: 160988974
• PubChem CID: 592201

CALCULATED PROPERTIES

• Acid pKa: 2.575276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7665553
• LogD (pH = 7.4): -1.4456977
• Log P: 2.0623105
• Molar Refractivity: 46.2286 cm^3
• Polarizability: 18.194153 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%