(pentabromophenyl)methyl prop-2-enoate

• ChemBase ID: 142004
• Molecular Formular: C10H5Br5O2
• Molecular Mass: 556.6655
• Monoisotopic Mass: 551.6206394
• SMILES: C=CC(=O)OCc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: C=CC(=O)OCc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2
• InChIKey: GRKDVZMVHOLESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentabromophenyl)methyl prop-2-enoate
• IUPAC Traditional name: (pentabromophenyl)methyl prop-2-enoate
• Synonyms: Pentabromobenzyl acrylate; 丙烯酸五溴苄酯

Database IDs

• CAS Number: 59447-55-1
• EC Number: 261-767-7
• MDL Number: MFCD00804467
• PubChem SID: 24883084; 162236236
• PubChem CID: 101059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.480411
• LogD (pH = 7.4): 6.480411
• Log P: 6.480411
• Molar Refractivity: 84.7871 cm^3
• Polarizability: 33.63582 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-116 °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: 98%
• Empirical Formula (Hill Notation): C10H5Br5O2

DETAILS

Sigma Aldrich - 640263

Packaging
1, 5 g in glass bottle