1-dodecylpyridin-1-ium hydrate chloride

• ChemBase ID: 140006
• Molecular Formular: C17H32ClNO
• Molecular Mass: 301.89508
• Monoisotopic Mass: 301.21724233
• SMILES: CCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
• InChI: InChI=1S/C17H30N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H;1H2/q+1;;/p-1
• InChIKey: BDGGUWSWAKGEGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecylpyridin-1-ium hydrate chloride
• IUPAC Traditional name: 1-dodecylpyridin-1-ium hydrate chloride
• Synonyms: 1-Dodecylpyridinium chloride hydrate; n-Dodecylpyridinium chloride hydrate; 十二烷基氯化吡啶 水合物; 正十二烷基氯吡啶一水合物

Database IDs

• CAS Number: 207234-02-4
• EC Number: 203-232-2
• MDL Number: MFCD00150002
• PubChem SID: 24856822; 162234251
• PubChem CID: 16211802

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6926534
• LogD (pH = 7.4): 1.6926534
• Log P: 1.6926534
• Molar Refractivity: 80.7381 cm^3
• Polarizability: 31.7729 Å^3
• Polar Surface Area: 3.88 Å^2

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.); 88-90°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UU4017070
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 98%
• Empirical Formula (Hill Notation): C17H30ClN · xH2O

DETAILS

Sigma Aldrich - 278602

Packaging
25, 100 g in glass bottle