pentabromophenyl prop-2-enoate

• ChemBase ID: 139340
• Molecular Formular: C9H3Br5O2
• Molecular Mass: 542.63892
• Monoisotopic Mass: 537.60498934
• SMILES: C=CC(=O)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: C=CC(=O)Oc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
• InChIKey: BKKVYNMMVYEBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentabromophenyl prop-2-enoate
• IUPAC Traditional name: pentabromophenyl prop-2-enoate
• Synonyms: Pentabromophenyl acrylate; 五溴苯基丙烯酸酯

Database IDs

• CAS Number: 52660-82-9
• MDL Number: MFCD00080604
• PubChem SID: 24881397; 162233588
• PubChem CID: 3465231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.413896
• LogD (pH = 7.4): 6.413896
• Log P: 6.413896
• Molar Refractivity: 79.9521 cm^3
• Polarizability: 31.902418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 96%
• Linear Formula: Br5C6OCOCH=CH2

DETAILS

Sigma Aldrich - 592552

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