2,4,6-tribromophenyl prop-2-enoate

• ChemBase ID: 294125
• Molecular Formular: C9H5Br3O2
• Molecular Mass: 384.8468
• Monoisotopic Mass: 381.7839654
• SMILES: C=CC(=O)Oc1c(Br)cc(Br)cc1Br
• Canonical SMILES: C=CC(=O)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C9H5Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h2-4H,1H2
• InChIKey: CNLVUQQHXLTOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenyl prop-2-enoate
• IUPAC Traditional name: 2,4,6-tribromophenyl prop-2-enoate
• Synonyms: 2,4,6-Tribromophenyl acrylate

Database IDs

• CAS Number: 3741-77-3
• PubChem SID: 180679656
• PubChem CID: 77343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.876391
• LogD (pH = 7.4): 4.876391
• Log P: 4.876391
• Molar Refractivity: 64.7065 cm^3
• Polarizability: 25.421307 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%