1-butyl-1-methylpyrrolidin-1-ium chloride

• ChemBase ID: 157689
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: CCCC[N+]1(CCCC1)C.[Cl-]
• Canonical SMILES: CCCC[N+]1(C)CCCC1.[Cl-]
• InChI: InChI=1S/C9H20N.ClH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: BOOXKGZZTBKJFE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium chloride
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium chloride
• Synonyms: 1-Butyl-1-methylpyrrolidinium chloride; 1-丁基-1-甲基吡咯烷氯化物

Database IDs

• CAS Number: 479500-35-1
• MDL Number: MFCD08458922
• PubChem SID: 162251826
• PubChem CID: 11769095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 18.064388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H20ClN