benzyldimethyltetradecylazanium dihydrate chloride

• ChemBase ID: 146304
• Molecular Formular: C23H46ClNO2
• Molecular Mass: 404.06984
• Monoisotopic Mass: 403.3217074
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.O.O.[Cl-]
• InChI: InChI=1S/C23H42N.ClH.2H2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;;;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H;2*1H2/q+1;;;/p-1
• InChIKey: YLPZVNXGKBIJBW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyltetradecylazanium dihydrate chloride
• IUPAC Traditional name: benzyldimethyltetradecylazanium dihydrate chloride
• Synonyms: Benzyldimethyltetradecylammonium chloride dihydrate; 苄基二甲基十四烷基氯化铵 二水合物

Database IDs

• CAS Number: 147228-81-7
• EC Number: 205-352-0
• MDL Number: MFCD00149985
• Beilstein Number: 4062599
• PubChem SID: 162240502; 24848129; 24857611
• PubChem CID: 177843

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5218916
• LogD (pH = 7.4): 3.5218916
• Log P: 3.5218916
• Molar Refractivity: 120.3979 cm^3
• Polarizability: 43.21487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C; 63-65 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 2; 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-50
• Safety Statements: 36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥97.0% (dried material, AT); 98%
• Grade: purum
• Impurities: ~9% water
• Linear Formula: CH3(CH2)13N(Cl)(CH3)2CH2C6H5 · 2H2O

DETAILS

Sigma Aldrich - 292796

Packaging
25 g in glass bottle