N,N,N-trimethylanilinium chloride

• ChemBase ID: 70407
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(ccccc1)[N+](C)(C)C.[Cl-]
• Canonical SMILES: C[N+](c1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C9H14N.ClH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• InChIKey: MQAYPFVXSPHGJM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethylanilinium chloride
• IUPAC Traditional name: N,N,N-trimethylanilinium chloride; tetrabutylammonium tribromide chloride
• Synonyms: N,N,N-Trimethylbenzenaminium chloride; PHENYLTRIMETHYLAMMONIUM CHLORIDE; Phenyltrimethylammonium chloride; Trimethylphenylammonium chloride; N,N,N-Trimethylanilinium chloride; Trimethylphenylammonium chloride; Phenyltrimethylammonium chloride; 三甲基苯基氯化铵; 苯基三甲基氯化铵

Database IDs

• CAS Number: 138-24-9
• EC Number: 205-319-0
• MDL Number: MFCD00011790
• Beilstein Number: 3572527
• PubChem SID: 24851895; 162036126
• PubChem CID: 67309

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

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 246-248 °C (dec.)(lit.); ca 236°C subl.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• RTECS: BT2190000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 24/25; R:24/25
• Safety Statements: 25-39-45-53; 53-25-39-45; S:25-39-45-53
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (AT); ≥98%; 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: (CH3)3N(Cl)C6H5

DETAILS

MP Biomedicals - 05216640

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 199168

Packaging
100 g in poly bottle