(2,6-dibromophenyl)methyl acetate

• ChemBase ID: 65816
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1(cccc(c1COC(=O)C)Br)Br
• Canonical SMILES: CC(=O)OCc1c(Br)cccc1Br
• InChI: InChI=1S/C9H8Br2O2/c1-6(12)13-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3
• InChIKey: OQEMWUROKHRRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dibromophenyl)methyl acetate
• IUPAC Traditional name: (2,6-dibromophenyl)methyl acetate
• Synonyms: 2,6-Dibromobenzyl acetate

Database IDs

• CAS Number: 1147858-83-0
• MDL Number: MFCD20482187
• PubChem SID: 162031555
• PubChem CID: 59216413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1845267
• LogD (pH = 7.4): 3.1845267
• Log P: 3.1845267
• Molar Refractivity: 57.271 cm^3
• Polarizability: 22.51845 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%