ethyl 2-(4-bromophenoxy)acetate

• ChemBase ID: 92119
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: Brc1ccc(cc1)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: BXNIXLGEPMALSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-bromophenoxy)acetate
• Synonyms: Ethyl (4-bromophenoxy)acetate; (4-BROMOPHENOXY)ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 6964-29-0
• MDL Number: MFCD00462746
• PubChem SID: 162078817
• PubChem CID: 248825

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: 22.01894 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%