N,N,N-trimethylanilinium bromide

• ChemBase ID: 147543
• Molecular Formular: C9H14BrN
• Molecular Mass: 216.11816
• Monoisotopic Mass: 215.03096145
• SMILES: C[N+](C)(C)c1ccccc1.[Br-]
• Canonical SMILES: C[N+](c1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C9H14N.BrH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• InChIKey: GNMJFQWRASXXMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethylanilinium bromide
• IUPAC Traditional name: tetrabutylammonium tribromide bromide
• Synonyms: Phenyltrimethylammonium bromide; Trimethylphenylammonium bromide; N,N,N-Trimethylphenylammonium bromide; N,N,N-Trimethylanilinium bromide; Phenyltrimethylammonium bromide; N,N,N-Trimethylbenzenaminium bromide; 三甲基苯基溴化铵; 苯基三甲基溴化铵

Database IDs

• CAS Number: 16056-11-4
• EC Number: 240-202-8
• MDL Number: MFCD00011788
• Beilstein Number: 3917006
• PubChem SID: 24848077; 162241731
• PubChem CID: 27663

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• Molar Refractivity: 55.6793 cm^3
• Polarizability: 17.334887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212°C; 215 °C (dec.)(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BT2100000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36/37/38; 36/37/38
• Safety Statements: 26-36/37-45; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)3N(Br)C6H5

DETAILS

Sigma Aldrich - 135321

Packaging
100 g in glass bottle