benzyltripropylazanium chloride

• ChemBase ID: 156582
• Molecular Formular: C16H28ClN
• Molecular Mass: 269.85322
• Monoisotopic Mass: 269.19102758
• SMILES: CCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCC[N+](Cc1ccccc1)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C16H28N.ClH/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16;/h7-11H,4-6,12-15H2,1-3H3;1H/q+1;/p-1
• InChIKey: YTRIOKYQEVFKGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltripropylazanium chloride
• IUPAC Traditional name: benzyltripropylazanium chloride
• Synonyms: Benzyltripropylammonium chloride; N-Benzyl-N,N-dipropylpropan-1-aminium chloride; Benzyltri-n-propylammonium chloride; 苄基三丙基氯化铵; 苄基三正丙基氯化铵

Database IDs

• CAS Number: 5197-87-5
• MDL Number: MFCD00051869
• Beilstein Number: 4280671
• PubChem SID: 162250719; 24848451
• PubChem CID: 6097067

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.39029703
• LogD (pH = 7.4): 0.39029703
• Log P: 0.39029703
• Molar Refractivity: 88.3321 cm^3
• Polarizability: 30.285578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~180 °C (dec.); ca 190°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 96%
• Grade: purum
• Linear Formula: C6H5CH2N(Cl)(CH2CH2CH3)3