ethyl 3-bromo-2-(bromomethyl)propanoate

• ChemBase ID: 149284
• Molecular Formular: C6H10Br2O2
• Molecular Mass: 273.9504
• Monoisotopic Mass: 271.90475356
• SMILES: CCOC(=O)C(CBr)CBr
• Canonical SMILES: CCOC(=O)C(CBr)CBr
• InChI: InChI=1S/C6H10Br2O2/c1-2-10-6(9)5(3-7)4-8/h5H,2-4H2,1H3
• InChIKey: GKSCTYSHDIGNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2-(bromomethyl)propanoate
• IUPAC Traditional name: ethyl 3-bromo-2-(bromomethyl)propanoate
• Synonyms: Ethyl 3-bromo-2-(bromomethyl)propionate; 3-溴-2-(溴甲基)丙酸乙酯

Database IDs

• CAS Number: 58539-11-0
• MDL Number: MFCD00034154
• PubChem SID: 24868886; 162243452
• PubChem CID: 310617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0415103
• LogD (pH = 7.4): 2.0415103
• Log P: 2.0415103
• Molar Refractivity: 46.9812 cm^3
• Polarizability: 18.488428 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.721 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%
• Linear Formula: (BrCH2)2CHCO2C2H5

DETAILS

Sigma Aldrich - 454125

Packaging
5 g in glass bottle