2,3-dibromopropyl prop-2-enoate

• ChemBase ID: 74840
• Molecular Formular: C6H8Br2O2
• Molecular Mass: 271.93452
• Monoisotopic Mass: 269.8891035
• SMILES: O=C(C=C)OCC(CBr)Br
• Canonical SMILES: BrC(CBr)COC(=O)C=C
• InChI: InChI=1S/C6H8Br2O2/c1-2-6(9)10-4-5(8)3-7/h2,5H,1,3-4H2
• InChIKey: MUKJDVAYJDKPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopropyl prop-2-enoate
• IUPAC Traditional name: 2,3-dibromopropyl prop-2-enoate
• Synonyms: 2,3-Dibromopropyl acrylate

Database IDs

• CAS Number: 19660-16-3
• MDL Number: MFCD00059461
• PubChem SID: 162039758
• PubChem CID: 29728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.671912
• LogD (pH = 7.4): 2.671912
• Log P: 2.671912
• Molar Refractivity: 46.3843 cm^3
• Polarizability: 18.232418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/1.2mm

Safety Information

• Storage Warning: Irritant