methyl 3-bromo-2-(bromomethyl)propanoate

• ChemBase ID: 78493
• Molecular Formular: C5H8Br2O2
• Molecular Mass: 259.92382
• Monoisotopic Mass: 257.8891035
• SMILES: O=C(OC)C(CBr)CBr
• Canonical SMILES: BrCC(C(=O)OC)CBr
• InChI: InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3
• InChIKey: USXVPPOARMSYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-(bromomethyl)propanoate
• IUPAC Traditional name: methyl 3-bromo-2-(bromomethyl)propanoate
• Synonyms: Methyl bis(bromomethyl)acetate; Methyl 3-bromo-2-(bromomethyl)propanoate; Methyl 3-bromo-2-(bromomethyl)propionate; 3-溴-2-(溴甲基)丙酸甲酯

Database IDs

• CAS Number: 22262-60-8
• MDL Number: MFCD00011534
• PubChem SID: 24858250; 162043259
• PubChem CID: 140895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6847024
• LogD (pH = 7.4): 1.6847024
• Log P: 1.6847024
• Molar Refractivity: 42.2326 cm^3
• Polarizability: 16.737524 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/0.4 mmHg(lit.); 60-62°C/0.4mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.82 g/mL at 25 °C(lit.); 1.820
• Refractive Index: n20/D 1.508(lit.)
• Hydrophobicity(logP): 1.646

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 97%; 98%
• Linear Formula: (BrCH2)2CHCO2CH3

DETAILS

Sigma Aldrich - 302392

Packaging
1, 5 g in glass bottle