2-bromoprop-2-enenitrile

• ChemBase ID: 140726
• Molecular Formular: C3H2BrN
• Molecular Mass: 131.95868
• Monoisotopic Mass: 130.93706107
• SMILES: C=C(C#N)Br
• Canonical SMILES: BrC(=C)C#N
• InChI: InChI=1S/C3H2BrN/c1-3(4)2-5/h1H2
• InChIKey: CMPIGRYBIGUGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoprop-2-enenitrile
• IUPAC Traditional name: 2-bromoprop-2-enenitrile
• Synonyms: 2-Bromoacrylonitrile; 2-溴丙烯腈

Database IDs

• CAS Number: 920-34-3
• EC Number: 213-054-7
• MDL Number: MFCD00040191
• PubChem SID: 24885219; 162234966
• PubChem CID: 70197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3112231
• LogD (pH = 7.4): 1.3112231
• Log P: 1.3112231
• Molar Refractivity: 23.88 cm^3
• Polarizability: 8.802866 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-54 °C/150 mbar
• Flash Point: 105.8 °F; 41 °C
• Density: 1.595 g/mL at 25 °C
• Refractive Index: n20/D 1.482

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C3H2BrN

DETAILS

Sigma Aldrich - 674532

Other Notes
May form precipitate upon standing which does not affect use
Packaging
1, 5 g in glass bottle