(2H3)methyl 2,2,2-tribromoacetate

• ChemBase ID: 138284
• Molecular Formular: C3H3Br3O2
• Molecular Mass: 310.76672
• Monoisotopic Mass: 307.76831534
• SMILES: COC(=O)C(Br)(Br)Br
• Canonical SMILES: COC(=O)C(Br)(Br)Br
• InChI: InChI=1S/C3H3Br3O2/c1-8-2(7)3(4,5)6/h1H3
• InChIKey: QQHSHLKOWBDOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 2,2,2-tribromoacetate
• IUPAC Traditional name: (^2H₃)methyl 2,2,2-tribromoacetate
• Synonyms: Methyl-d3 tribromoacetate; 甲基-d3 三溴乙酸酯

Database IDs

• CAS Number: 207556-11-4
• MDL Number: MFCD00209605
• PubChem SID: 162232541; 24867040
• PubChem CID: 16212809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1260552
• LogD (pH = 7.4): 2.1260552
• Log P: 2.1260552
• Molar Refractivity: 41.3529 cm^3
• Polarizability: 16.544754 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 2.353 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CBr3CO2CD3

DETAILS

Sigma Aldrich - 431664

Application
For the determination of tribromomethane in wastewater.
Packaging
1 g in ampule
250 mg in ampule
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