methyl 2-(4-bromophenoxy)acetate

• ChemBase ID: 263659
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(COc1ccc(Br)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
• InChIKey: UDAVOUGCAYAMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-bromophenoxy)acetate
• Synonyms: methyl 2-(4-bromophenoxy)acetate

Database IDs

• MDL Number: MFCD01124700
• PubChem SID: 164319569
• PubChem CID: 700580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2082045
• LogD (pH = 7.4): 2.2082045
• Log P: 2.2082045
• Molar Refractivity: 50.9977 cm^3
• Polarizability: 20.21242 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%