benzyl(dodecyl)dimethylazanium bromide

• ChemBase ID: 126090
• Molecular Formular: C21H38BrN
• Molecular Mass: 384.43712
• Monoisotopic Mass: 383.21876222
• SMILES: [Br-].c1ccccc1C[N+](C)(CCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: KHSLHYAUZSPBIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(dodecyl)dimethylazanium bromide
• IUPAC Traditional name: benzyl(dodecyl)dimethylazanium bromide
• Synonyms: Benzyldimethyldodecylammonium bromide; N-Dodecyl-N,N-dimethylbenzenemethanaminium Bromide; Amonyl BR 1244; Bacfor BL; Benzododecinium Bromide; Dimethylbenzyldodecylammonium Bromide; Lauralkonium Bromide; Lauryldimethylbenzylammonium Bromide; Sinnoquat BL 80; Sterinol; Xinjieermie; Benzyldodecyldimethylammonium Bromide; Benzododecinium bromide; Benzyldodecyldimethylammonium bromide; 苄基二甲基十二烷基溴化铵; 十二烷基二甲基苄基溴化铵

Database IDs

• CAS Number: 7281-04-1
• EC Number: 230-698-4
• MDL Number: MFCD00011768
• Beilstein Number: 3579193
• PubChem SID: 162220431; 24891863; 24848119
• PubChem CID: 23705
• Chemspider ID: 22165
• Wikipedia Title: Benzododecinium_bromide

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6327543
• LogD (pH = 7.4): 2.6327543
• Log P: 2.6327543
• Molar Refractivity: 111.1959 cm^3
• Polarizability: 39.520786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Low-Melting Solid
• Melting Point: 41-45°C; 50-55 °C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Condition: Refrigerator
• RTECS: BO7875000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); ≥99.0% (AT)
• Grade: purum
• Description: cationic
• Linear Formula: CH3(CH2)11N(Br)(CH3)2CH2C6H5

DETAILS

Sigma Aldrich - 13373

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - B279780

Benzalkonium bromides are an important class of cationic surfactants. They are used as preservatives for ophthalmic, nasal and parenteral products and they are also used as a topical antiseptic and medical equipment disinfectant.

REFERENCES

• Maitani, Y., et al.: Chem. Pharm. Bull., 44, 403 (1996)
• Fang, J., et al.: Int. J. Pharm., 178, 83 (1996)
• Iordanskii, A., et al.: Eur. J. Pharm. Biopharm., 49, 287 (1996)
• Powers, J., et al.: Biochemistry, 44, 15504 (1996)