benzyltrimethylazanium hydrate fluoride

• ChemBase ID: 126105
• Molecular Formular: C10H18FNO
• Molecular Mass: 187.2544232
• Monoisotopic Mass: 187.13724242
• SMILES: C[N+](C)(C)Cc1ccccc1.O.[F-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.O.[F-]
• InChI: InChI=1S/C10H16N.FH.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3;1H;1H2/q+1;;/p-1
• InChIKey: RQVPEOYSZICMEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium hydrate fluoride
• IUPAC Traditional name: benzyltrimethylazanium hydrate fluoride
• Synonyms: Benzyltrimethylammonium fluoride; Benzyltrimethylammonium fluoride hydrate; N,N,N-Trimethyl-1-phenylmethanaminium fluoride hydrate; 苄基三甲基氟化铵 水合物

Database IDs

• CAS Number: 127582-36-9; 329-97-5
• EC Number: 233-892-7
• MDL Number: MFCD00149987
• PubChem SID: 162220446; 24858838
• PubChem CID: 16211989
• Chemspider ID: 9237969
• Wikipedia Title: Benzyltrimethylammonium_fluoride

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 181 - 183°C (for hydrate); 181-183 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-37/39; S26 S37/39
• 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: 95+%; 97%
• Linear Formula: C6H5CH2N(CH3)3F·xH2O

DETAILS

Sigma Aldrich - 311103

Packaging
5, 25 g in poly bottle
Application
Reactant for:
• Fluorination reactions1