methyl 2,2,2-tribromoacetate

• ChemBase ID: 137356
• 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: methyl 2,2,2-tribromoacetate
• IUPAC Traditional name: methyl 2,2,2-tribromoacetate
• Synonyms: Methyl tribromoacetate; methyl 2,2,2-tribromoacetate; 三溴乙酸甲酯

Database IDs

• CAS Number: 3222-05-7
• MDL Number: MFCD00192327
• PubChem SID: 162231619
• PubChem CID: 520565

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: 16.544756 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 74°C
• Boiling Point: 103 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 2.33 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)
• Hydrophobicity(logP): 2.481

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
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 99%
• Linear Formula: CBr3CO2CH3