2,3-dibromopropanenitrile

• ChemBase ID: 54049
• Molecular Formular: C3H3Br2N
• Molecular Mass: 212.87062
• Monoisotopic Mass: 210.8632231
• SMILES: BrC(C#N)CBr
• Canonical SMILES: BrC(C#N)CBr
• InChI: InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2
• InChIKey: ARRIEYYNOLTVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopropanenitrile
• IUPAC Traditional name: 2,3-dibromopropanenitrile
• Synonyms: 2,3-Dibromo-propionitrile; 2,3-Dibromopropionitrile; 2,3-Dibromopropanenitrile; 2,3-Dibromopropanonitrile; α,β-Dibromopropionitrile; 2,3-Dibromopropionitrile, 90%; 2,3-Dibromopropionitrile; 1,2-DIBROMOPROPIONITRILE; 2,3-二溴丙腈

Database IDs

• CAS Number: 4554-16-9
• EC Number: 224-925-6
• MDL Number: MFCD00001857
• PubChem SID: 162058812; 24855634
• PubChem CID: 107299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6193836
• LogD (pH = 7.4): 1.6193836
• Log P: 1.6193836
• Molar Refractivity: 31.4318 cm^3
• Polarizability: 12.211152 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173 °C(lit.); 173°C
• Flash Point: 172 °F; 78 °C
• Density: 2.14 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%
• Grade: technical grade
• Impurities: 5% 3-bromopropionitrile
• Linear Formula: BrCH2CH(Br)CN

DETAILS

MP Biomedicals - 05206977

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 258172

Packaging
25 g in glass bottle

Toronto Research Chemicals - D425950

2,3-Dibromopropionitrile is a useful and versatile synthetic reagent is organic synthesis. 2,3-Dibromopropionitrile is also a potential halogenated drinking water byproduct.

REFERENCES

• Bull, R.J. et al.: ACS Symp. Ser., 995, 51 (2008)