pentabromophenyl 2-methylprop-2-enoate

• ChemBase ID: 139339
• Molecular Formular: C10H5Br5O2
• Molecular Mass: 556.6655
• Monoisotopic Mass: 551.6206394
• SMILES: CC(=C)C(=O)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: O=C(C(=C)C)Oc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3
• InChIKey: OFZRSOGEOFHZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentabromophenyl 2-methylprop-2-enoate
• IUPAC Traditional name: pentabromophenyl 2-methylprop-2-enoate
• Synonyms: Pentabromophenyl methacrylate; 五溴苯基甲基丙烯酸酯

Database IDs

• CAS Number: 18967-31-2
• EC Number: 242-705-8
• MDL Number: MFCD00080605
• PubChem SID: 162233587; 24881391
• PubChem CID: 87871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.809447
• LogD (pH = 7.4): 6.809447
• Log P: 6.809447
• Molar Refractivity: 84.3092 cm^3
• Polarizability: 33.634396 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H5Br5O2

DETAILS

Sigma Aldrich - 592439

Packaging
5 g in glass bottle
Application
Monomer used to make high refractive index polymer for optical waveguides.