3-bromopropanenitrile

• ChemBase ID: 107008
• Molecular Formular: C3H4BrN
• Molecular Mass: 133.97456
• Monoisotopic Mass: 132.95271113
• SMILES: BrCCC#N
• Canonical SMILES: BrCCC#N
• InChI: InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
• InChIKey: CQZIEDXCLQOOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropanenitrile
• IUPAC Traditional name: propanenitrile, 3-bromo-
• Synonyms: 3-Bromopropionitrile; β-BROMOPROPIONONITRILE; 2-Cyanoethyl bromide; 3-bromopropanenitrile; 3-溴丙腈

Database IDs

• CAS Number: 2417-90-5
• EC Number: 219-332-4
• MDL Number: MFCD00001951
• Beilstein Number: 1738565
• PubChem SID: 24846898; 162093148
• PubChem CID: 17020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.79445493
• LogD (pH = 7.4): 0.79445493
• Log P: 0.79445493
• Molar Refractivity: 24.0591 cm^3
• Polarizability: 9.039555 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200°C; 76-78 °C/10 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C; 97°C(206°F)
• Density: 1.615; 1.615 g/mL at 25 °C(lit.)
• Refractive Index: 1.4810; n20/D 1.481; n20/D 1.481(lit.)

Safety Information

• RTECS: UG1050000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23/24/25-36/37/38; 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 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 2

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: BrCH2CH2CN

DETAILS

MP Biomedicals - 05202204

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 109231

Packaging
25, 100 g in glass bottle

REFERENCES

• Reagent for protection of thiols (K ₂ CO ₃ - DMF) as S-2-cyanoethyl thioethers. Deprotection can be effected with conc. ammonia: Nucleic Acids Res., 19, 5719 (1991), K ₂ CO ₃ /NaBH ₄ in DMF: Tetrahedron Lett., 27, 203 (1986), or KO-t-Bu - DMF: Bull. Chem. Soc. Jpn., 63, 829 (1990).