ethyl 2,2,2-tribromoacetate

• ChemBase ID: 140032
• Molecular Formular: C4H5Br3O2
• Molecular Mass: 324.7933
• Monoisotopic Mass: 321.7839654
• SMILES: CCOC(=O)C(Br)(Br)Br
• Canonical SMILES: CCOC(=O)C(Br)(Br)Br
• InChI: InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: ZZUKBDJWZXVOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,2-tribromoacetate
• IUPAC Traditional name: ethyl 2,2,2-tribromoacetate
• Synonyms: Ethyl tribromoacetate; 三溴乙酸乙酯

Database IDs

• CAS Number: 599-99-5
• MDL Number: MFCD06204315
• PubChem SID: 162234277
• PubChem CID: 521909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4828632
• LogD (pH = 7.4): 2.4828632
• Log P: 2.4828632
• Molar Refractivity: 46.1015 cm^3
• Polarizability: 18.245134 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 2.201 g/mL at 25 °C
• Refractive Index: n20/D 1.540

Safety Information

• RTECS: AJ7600000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H5Br3O2

DETAILS

Sigma Aldrich - 704679

Packaging
1, 5 g in glass bottle