1-ethyl-1-methylpyrrolidin-1-ium bromide

• ChemBase ID: 142756
• Molecular Formular: C7H16BrN
• Molecular Mass: 194.11264
• Monoisotopic Mass: 193.04661152
• SMILES: CC[N+]1(CCCC1)C.[Br-]
• Canonical SMILES: CC[N+]1(C)CCCC1.[Br-]
• InChI: InChI=1S/C7H16N.BrH/c1-3-8(2)6-4-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: KHJQQUGSPDBDRM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-methylpyrrolidin-1-ium bromide
• IUPAC Traditional name: 1-ethyl-1-methylpyrrolidin-1-ium bromide
• Synonyms: 1-Ethyl-1-methylpyrrolidinium bromide; 1-Ethyl-1-methylpyrrolidiniumbromide; 1-甲基-1-乙基溴化吡咯烷

Database IDs

• CAS Number: 69227-51-6
• EC Number: 418-200-5
• MDL Number: MFCD03095384
• PubChem SID: 162236982
• PubChem CID: 112264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.2095618
• LogD (pH = 7.4): -3.2095618
• Log P: -3.2095618
• Molar Refractivity: 48.1913 cm^3
• Polarizability: 14.371663 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 68
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H341
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (T); 95+%; 99%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C7H16BrN

DETAILS

Sigma Aldrich - 713171

Packaging
5, 50 g in poly bottle