2,2-dibromoacetonitrile

• ChemBase ID: 8030
• Molecular Formular: C2HBr2N
• Molecular Mass: 198.84404
• Monoisotopic Mass: 196.84757304
• SMILES: N#CC(Br)Br
• Canonical SMILES: BrC(C#N)Br
• InChI: InChI=1S/C2HBr2N/c3-2(4)1-5/h2H
• InChIKey: NDSBDLSWTGLNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromoacetonitrile
• IUPAC Traditional name: dibromoacetonitrile
• Synonyms: Dibromoacetonitrile; Dibromoacetonitrile; 二溴乙腈

Database IDs

• CAS Number: 3252-43-5
• EC Number: 221-843-2
• MDL Number: MFCD00001856
• Beilstein Number: 1739037
• PubChem SID: 160971337; 24867906
• PubChem CID: 18617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6811749
• LogD (pH = 7.4): 0.6811749
• Log P: 0.6811749
• Molar Refractivity: 27.232 cm^3
• Polarizability: 10.521979 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-69 °C/24 mmHg(lit.); 67-69°C/24mm; 67-69°C/24mm
• Flash Point: 56°C(133°F)
• Density: 2.296; 2.296 g/mL at 25 °C(lit.)
• Refractive Index: 1.5390; 1.5405; n20/D 1.539(lit.)

Safety Information

• Storage Warning: LACHRYMATOR, TOXIC; Light Sensitive
• RTECS: AL8450000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3276; UN2924
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 22-34; 22-36; R:22
• Safety Statements: 20-23-26-36/37/39-45; 26; S:36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H226; H301-H319-H400
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥90% (GC); 95%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: Br2CHCN

DETAILS

MP Biomedicals - 05205922

MP Biomedicals Rare Chemical collection

REFERENCES

• See under Chloroacetonitrile, A12825 for a similar reaction.
• A Darzens-type condensation with aldehydes and ketones gives ɑ-bromo esters with one extra carbon atom: Compt. Rend., 278(C), 77 (1974):