benzyltrimethylazanium chloride

• ChemBase ID: 89181
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: [N+](Cc1ccccc1)(C)(C)C.[Cl-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: KXHPPCXNWTUNSB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium chloride
• IUPAC Traditional name: benzyltrimethylazanium chloride
• Synonyms: Benzyl trimethylammonium chloride; Benzyltrimethylammonium chloride solution; Benzyltrimethylammonium chloride; Trimethyl Benzyl Ammonium Chloride; BENZYLTRIMETHYLAMMONIUM CHLORIDE; Benzalkonium chloride; 苄基三甲基氯化铵 溶液; 三甲基苄基氯化铵; 苄基三甲基氯化铵; 苯扎氯铵

Database IDs

• CAS Number: 63449-41-2; 56-93-9
• EC Number: 264-151-6; 200-300-3
• MDL Number: MFCD00011782; MFCD00145757
• Beilstein Number: 4062599; 3917255
• Merck Index: 141059
• PubChem SID: 24848426; 24848432; 24853719; 162076064
• PubChem CID: 5963

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

• Melting Point: <-50°C; 230-235 °C (dec.); 239 °C (dec.)(lit.); ca 238°C dec.
• Boiling Point: 135°C
• Flash Point: None
• Density: 0.99; 1.07 g/ml; 1.072 g/mL at 20 °C
• Refractive Index: 1.4440; n20/D 1.470

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: BO3151000; BO8400000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 2811; 2922; UN1760
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 3; II; III
• Australian Hazchem: 2XE
• Risk Statements: 21/22-34-50; 22-36/37/38; 22-36/38; R:25-34
• Safety Statements: 26; 26-36/37; 36/37/39-45-61; S:20-25-26-36/37/39-45
• EU Classification: CT1
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301-H315-H319; H302-H315-H319; H302-H315-H319-H335; H314-H318-H400-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (AT); 50% w/w aq. soln.; 97%
• Concentration: ~60% in H2O
• Grade: purum; technical
• Linear Formula: C6H5CH2N(Cl)(CH3)3

DETAILS

MP Biomedicals - 02150455

Crystalline

MP Biomedicals - 02150456

50% aqueous
1 liter = 1.07 kg
Phase-transfer catalyst

MP Biomedicals - 05206653

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 13980

Packaging
1 L in glass bottle

Sigma Aldrich - 228982

Packaging
1 kg in poly bottle
50, 250 g in poly bottle