hexadecyltrimethylazanium; tetrafluoroboranuide

• ChemBase ID: 139279
• Molecular Formular: C19H42BF4N
• Molecular Mass: 371.3480928
• Monoisotopic Mass: 371.33464363
• SMILES: [B-](F)(F)(F)F.CCCCCCCCCCCCCCCC[N+](C)(C)C
• Canonical SMILES: F[B-](F)(F)F.CCCCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C19H42N.BF4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1(3,4)5/h5-19H2,1-4H3;/q+1;-1
• InChIKey: ZYVAQFUOBZOOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium; tetrafluoroboranuide
• IUPAC Traditional name: cetyl-trimethyl-ammonium tetrafluoroborate
• Synonyms: Hexadecyltrimethylammonium tetrafluoroborate; 正十六烷基三甲铵四氟硼酸盐

Database IDs

• CAS Number: 73257-08-6
• MDL Number: MFCD00144896
• Beilstein Number: 5191770
• PubChem SID: 162233527; 24874352
• PubChem CID: 16213810

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865559
• LogD (pH = 7.4): 2.6865559
• Log P: 2.6865559
• Molar Refractivity: 104.9873 cm^3
• Polarizability: 37.275402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T)
• Impurities: ≤0.01% halides (as bromide)
• Linear Formula: CH3(CH2)15N(BF4)(CH3)3