ethyl 2-[3-(bromomethyl)phenyl]acetate

• ChemBase ID: 798938
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O(C(=O)Cc1cc(ccc1)CBr)CC
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)CBr
• InChI: InChI=1S/C11H13BrO2/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12/h3-6H,2,7-8H2,1H3
• InChIKey: VZARWHJHIUIKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(bromomethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[3-(bromomethyl)phenyl]acetate
• Synonyms: Ethyl-2-(3-(bromomethyl)phenyl)acetate

Database IDs

• CAS Number: 140215-42-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8864334
• LogD (pH = 7.4): 2.8864334
• Log P: 2.8864334
• Molar Refractivity: 59.7337 cm^3
• Polarizability: 22.990465 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%