3-(bromomethyl)phenyl acetate

• ChemBase ID: 92349
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O(c1cc(ccc1)CBr)C(=O)C
• Canonical SMILES: BrCc1cccc(c1)OC(=O)C
• InChI: InChI=1S/C9H9BrO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
• InChIKey: ZWUDYGSKBLLKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)phenyl acetate
• IUPAC Traditional name: 3-(bromomethyl)phenyl acetate
• Synonyms: 3-(Bromomethyl)phenyl acetate

Database IDs

• MDL Number: MFCD08543447
• PubChem SID: 162079047
• PubChem CID: 6422075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.353244
• LogD (pH = 7.4): 2.353244
• Log P: 2.353244
• Molar Refractivity: 50.0408 cm^3
• Polarizability: 19.34482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory