2,4,6-tribromophenyl 2-methylprop-2-enoate

• ChemBase ID: 141997
• Molecular Formular: C10H7Br3O2
• Molecular Mass: 398.87338
• Monoisotopic Mass: 395.79961546
• SMILES: CC(=C)C(=O)Oc1c(cc(cc1Br)Br)Br
• Canonical SMILES: O=C(C(=C)C)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C10H7Br3O2/c1-5(2)10(14)15-9-7(12)3-6(11)4-8(9)13/h3-4H,1H2,2H3
• InChIKey: HAYWJKBZHDIUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2,4,6-tribromophenyl 2-methylprop-2-enoate
• Synonyms: 2,4,6-Tribromophenyl methacrylate; 2,4,6-甲基丙烯酸三溴苯酯

Database IDs

• CAS Number: 37721-71-4
• EC Number: 253-642-0
• MDL Number: MFCD00078329
• PubChem SID: 162236229; 24883082
• PubChem CID: 3084670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2719417
• LogD (pH = 7.4): 5.2719417
• Log P: 5.2719417
• Molar Refractivity: 69.0636 cm^3
• Polarizability: 27.18437 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H7Br3O2

DETAILS

Sigma Aldrich - 640239

Packaging
1, 5 g in glass bottle