methyl 2,3-dibromopropanoate

• ChemBase ID: 87759
• Molecular Formular: C4H6Br2O2
• Molecular Mass: 245.89724
• Monoisotopic Mass: 243.87345343
• SMILES: O=C(OC)C(CBr)Br
• Canonical SMILES: COC(=O)C(CBr)Br
• InChI: InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
• InChIKey: ROXQOUUAPQUMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dibromopropanoate
• IUPAC Traditional name: methyl 2,3-dibromopropanoate
• Synonyms: Methyl 2,3-dibromopropionate; Methyl 2,3-dibromopropionate; Methyl 2,3-dibromopropanoate; METHYL α,β-DIBROMOPROPIONATE; 2,3-二溴丙酸甲酯

Database IDs

• CAS Number: 1729-67-5
• EC Number: 217-044-3
• MDL Number: MFCD00017882
• Beilstein Number: 1750190
• PubChem SID: 24861104; 162074799
• PubChem CID: 95428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7073288
• LogD (pH = 7.4): 1.7073288
• Log P: 1.7073288
• Molar Refractivity: 37.2216 cm^3
• Polarizability: 15.00623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206°C; 83-86 °C/10 mmHg(lit.); 83-86°C
• Density: 1.9333 g/ml; 1.944; 1.944 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.514

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37; R:34
• Safety Statements: 26-36; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH2BrCHBrCOOCH3

DETAILS

MP Biomedicals - 05213540

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 34310

Packaging
25 mL in glass bottle