3-(acetyloxy)-5-(1-bromoethyl)phenyl acetate

• ChemBase ID: 166745
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: c1c(cc(cc1C(C)Br)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)C(Br)C
• InChI: InChI=1S/C12H13BrO4/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-7H,1-3H3
• InChIKey: ZYSHBERCPPDDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5-(1-bromoethyl)phenyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5-(1-bromoethyl)phenyl acetate
• Synonyms: 5-(1-Bromoethyl)-1,3-benzenediol 1,3-Diacetate; 1-(3,5-Diacetoxyphenyl)-1-bromoethane

Database IDs

• CAS Number: 1026420-83-6
• PubChem SID: 162260878
• PubChem CID: 11370071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3770802
• LogD (pH = 7.4): 2.3770802
• Log P: 2.3770802
• Molar Refractivity: 65.592 cm^3
• Polarizability: 25.693508 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - D307560

Intermediate for the synthesis of Resveratrol.