2-(2-bromo-4-methylphenoxy)acetic acid

• ChemBase ID: 21700
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(OCC(=O)O)ccc(c1)C)Br
• Canonical SMILES: OC(=O)COc1ccc(cc1Br)C
• InChI: InChI=1S/C9H9BrO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: SIAQBSDQFZWINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4-methylphenoxyacetic acid
• Synonyms: (2-bromo-4-methylphenoxy)acetic acid; 2-(2-Bromo-4-methylphenoxy)acetic acid

Database IDs

• CAS Number: 25181-66-2
• MDL Number: MFCD00029787
• PubChem SID: 160985007
• PubChem CID: 334083

CALCULATED PROPERTIES

• Acid pKa: 2.7601533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.099578045
• LogD (pH = 7.4): -0.9213054
• Log P: 2.5757318
• Molar Refractivity: 51.2698 cm^3
• Polarizability: 19.923023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%