(pentabromophenyl)methyl 2-methylprop-2-enoate

• ChemBase ID: 141998
• Molecular Formular: C11H7Br5O2
• Molecular Mass: 570.69208
• Monoisotopic Mass: 565.63628946
• SMILES: CC(=C)C(=O)OCc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: O=C(C(=C)C)OCc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C11H7Br5O2/c1-4(2)11(17)18-3-5-6(12)8(14)10(16)9(15)7(5)13/h1,3H2,2H3
• InChIKey: QJCKBPDVTNESEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentabromophenyl)methyl 2-methylprop-2-enoate
• IUPAC Traditional name: (pentabromophenyl)methyl 2-methylprop-2-enoate
• Synonyms: Pentabromobenzyl methacrylate; 五溴苄基甲基丙烯酸酯

Database IDs

• CAS Number: 60631-75-6
• MDL Number: MFCD06200725
• PubChem SID: 24883085; 162236230
• PubChem CID: 16217777

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8759613
• LogD (pH = 7.4): 6.8759613
• Log P: 6.8759613
• Molar Refractivity: 89.1442 cm^3
• Polarizability: 35.3748 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143-150 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H7Br5O2

DETAILS

Sigma Aldrich - 640336

Packaging
1 g in glass bottle