tetrabutylazanium hydrate chloride

• ChemBase ID: 144741
• Molecular Formular: C16H38ClNO
• Molecular Mass: 295.93202
• Monoisotopic Mass: 295.26419252
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[Cl-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[Cl-]
• InChI: InChI=1S/C16H36N.ClH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;1H;1H2/q+1;;/p-1
• InChIKey: FODWRUPJCKASBN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium hydrate chloride
• IUPAC Traditional name: tetrabutylammonium hydrate chloride
• Synonyms: Tetrabutylammonium chloride hydrate; Tetrabutylammonium chloride hydrate; Tetrabutylammonium chloride monohydrate; 四丁基氯化铵 水合物; 四丁基氯化铵 一水合物

Database IDs

• CAS Number: 37451-68-6; 88641-55-8
• EC Number: 214-195-7
• MDL Number: MFCD00149970; MFCD00011635
• Beilstein Number: 3765327
• PubChem SID: 162238953; 24861355
• PubChem CID: 16212273

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °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; 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 98%
• Grade: purum
• Linear Formula: (CH3CH2CH2CH2)4N(Cl) · xH2O
• Empirical Formula (Hill Notation): C16H36ClN · H2O

DETAILS

Sigma Aldrich - 345857

Packaging
5, 25, 100 g in glass bottle