acetonitrile; trifluoroborane

• ChemBase ID: 97979
• Molecular Formular: C2H3BF3N
• Molecular Mass: 108.8581296
• Monoisotopic Mass: 109.03106416
• SMILES: B(F)(F)F.N#CC
• Canonical SMILES: FB(F)F.CC#N
• InChI: InChI=1S/C2H3N.BF3/c1-2-3;2-1(3)4/h1H3
• InChIKey: MEMUCXUKCBNISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetonitrile; trifluoroborane
• IUPAC Traditional name: acetonitrile; boron trifluoride
• Synonyms: Boron trifluoride acetonitrile complex solution; (Acetonitrile)trifluoroboron; Boron trifluoride acetonitrile complex solution; 三氟化硼乙腈络合物 溶液

Database IDs

• CAS Number: 420-16-6
• MDL Number: MFCD01863316
• PubChem SID: 162084455
• PubChem CID: 11804697

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.5525
• LogD (pH = 7.4): 0.5525
• Log P: 0.5525
• Molar Refractivity: 4.5039 cm^3
• Polarizability: 2.6677341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 °C; 10°C; 50 °F
• Density: 0.87; 0.87-0.88 g/mL at 20 °C

Safety Information

• Storage Warning: Highly Flammable/Corrosive
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2924
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-21/22-26-35
• Safety Statements: 16-26-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H331
• GHS Precautionary statements: P210-P261-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 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 15.2-16.8% BF3 basis
• Empirical Formula (Hill Notation): C2H3BF3N

DETAILS

Sigma Aldrich - 91377

Packaging
100 mL in glass bottle