2-bromo-1-ethylpyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 100335
• Molecular Formular: C7H9BBrF4N
• Molecular Mass: 273.8616728
• Monoisotopic Mass: 272.99475457
• SMILES: [n+]1(ccccc1Br)CC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC[n+]1ccccc1Br
• InChI: InChI=1S/C7H9BrN.BF4/c1-2-9-6-4-3-5-7(9)8;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
• InChIKey: YJDXVQLBIAJTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-ethylpyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-bromo-1-ethylpyridin-1-ium tetrafluoroborate
• Synonyms: 2-Bromo-N-ethylpyridinium tetrafluoroborate 98%; BEP; 2-Bromo-1-ethyl-pyridinium tetrafluoroborate; 2-溴-1-乙基吡啶四氟硼酸盐

Database IDs

• CAS Number: 878-23-9
• EC Number: 212-900-2
• MDL Number: MFCD00060046
• Beilstein Number: 4059265
• PubChem SID: 24887188; 162087775
• PubChem CID: 2736300

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.3618789
• LogD (pH = 7.4): -2.3618789
• Log P: -2.3618789
• Molar Refractivity: 42.2099 cm^3
• Polarizability: 16.219984 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 102-104 °C

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Hygroscopic/Light Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C7H9BBrF4N

DETAILS

Sigma Aldrich - 77386

Other Notes
Coupling reagent for peptide synthesis; less racemization and faster reaction than with other reagents;e.g. BOP, PyBrOP, PyClU, BTFFH, CMBI1
Packaging
5 g in poly bottle