tetraheptylazanium chloride

• ChemBase ID: 152280
• Molecular Formular: C28H60ClN
• Molecular Mass: 446.2357
• Monoisotopic Mass: 445.44142861
• SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Cl-]
• Canonical SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Cl-]
• InChI: InChI=1S/C28H60N.ClH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
• InChIKey: VMJQVRWCDVLJSI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraheptylazanium chloride
• IUPAC Traditional name: tetraheptylazanium chloride
• Synonyms: Tetraheptylammonium chloride; 四庚基氯化铵

Database IDs

• CAS Number: 10247-90-2
• EC Number: 233-583-7
• MDL Number: MFCD00041983
• Beilstein Number: 4167417
• PubChem SID: 162246425; 24888872
• PubChem CID: 82489

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6582527
• LogD (pH = 7.4): 6.6582527
• Log P: 6.6582527
• Molar Refractivity: 146.6081 cm^3
• Polarizability: 53.898518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 38-41 °C
• Boiling Point: 175 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT)
• Linear Formula: [CH3(CH2)6]4N(Cl)

DETAILS

Sigma Aldrich - 87292

Packaging
1 g in glass bottle