ethyl 2-(3-bromophenoxy)acetate

• ChemBase ID: 266046
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(COc1cc(Br)ccc1)OCC
• Canonical SMILES: CCOC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C10H11BrO3/c1-2-13-10(12)7-14-9-5-3-4-8(11)6-9/h3-6H,2,7H2,1H3
• InChIKey: SOKSJIDLQWRXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-bromophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(3-bromophenoxy)acetate
• Synonyms: ethyl 2-(3-bromophenoxy)acetate

Database IDs

• CAS Number: 138139-14-7
• MDL Number: MFCD03945182
• PubChem SID: 164321956
• PubChem CID: 5197439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5650125
• LogD (pH = 7.4): 2.5650125
• Log P: 2.5650125
• Molar Refractivity: 55.7463 cm^3
• Polarizability: 22.019247 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%; 98%