dodecyldimethyl(2-phenoxyethyl)azanium bromide

• ChemBase ID: 130423
• Molecular Formular: C22H40BrNO
• Molecular Mass: 414.4631
• Monoisotopic Mass: 413.22932691
• SMILES: [Br-].O(c1ccccc1)CC[N+](CCCCCCCCCCCC)(C)C
• Canonical SMILES: CCCCCCCCCCCC[N+](CCOc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
• InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyldimethyl(2-phenoxyethyl)azanium bromide
• IUPAC Traditional name: dodecyldimethyl(2-phenoxyethyl)azanium bromide
• Synonyms: Domiphen bromide; (Dodecyldimethyl-2-phenoxyethyl)ammonium bromide; Domiphen bromide; 度米芬溴; 十二烷基-二甲基-2-苯氧基-乙基溴化铵; 度米芬

Database IDs

• CAS Number: 538-71-6
• EC Number: 208-702-0
• MDL Number: MFCD00011769
• Beilstein Number: 3922742
• Merck Index: 143415
• PubChem SID: 24854870; 162224702
• PubChem CID: 10866
• ATC CODE: A01AB06
• CHEMBL: 486696
• Chemspider ID: 10406
• KEGG ID: D01588
• Unique Ingredient Identifier: R4CY19YS7C
• Wikipedia Title: Domiphen_bromide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5523307
• LogD (pH = 7.4): 2.5523307
• Log P: 2.5523307
• Molar Refractivity: 117.1355 cm^3
• Polarizability: 42.001835 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118°C; 117-119 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BQ2030000
• European Hazard Symbols: X; Irritant (Xi)
• 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; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Purity: 97%
• Salt Data: Free Base
• Linear Formula: CH3(CH2)11N(CH3)2(CH2CH2OC6H5)Br

DETAILS

Sigma Aldrich - 247480

Packaging
25, 100 g in glass bottle