benzyltriethylazanium bromide

• ChemBase ID: 148441
• Molecular Formular: C13H22BrN
• Molecular Mass: 272.22448
• Monoisotopic Mass: 271.09356171
• SMILES: CC[N+](CC)(CC)Cc1ccccc1.[Br-]
• Canonical SMILES: CC[N+](Cc1ccccc1)(CC)CC.[Br-]
• InChI: InChI=1S/C13H22N.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: CHQVQXZFZHACQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriethylazanium bromide
• IUPAC Traditional name: benzyltriethylazanium bromide
• Synonyms: Benzyltriethylammonium bromide; BTEAB; Triethylbenzylammonium bromide; N-Benzyl-N,N-diethylethanaminium bromide; 苄基三乙基溴化铵; 三乙基苄基溴化铵

Database IDs

• CAS Number: 5197-95-5
• EC Number: 225-986-1
• MDL Number: MFCD00011822
• Beilstein Number: 3739113
• PubChem SID: 24848806; 162242616
• PubChem CID: 165294

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1772702
• LogD (pH = 7.4): -1.1772702
• Log P: -1.1772702
• Molar Refractivity: 74.7601 cm^3
• Polarizability: 24.744455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C (dec.)(lit.); ca 200°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98+%; 99%
• Grade: purum
• Linear Formula: C6H5CH2N(Br)(C2H5)3

DETAILS

Sigma Aldrich - 147125

Packaging
25, 100, 500 g in glass bottle