triethyl(prop-2-en-1-yl)azanium bromide

• ChemBase ID: 295849
• Molecular Formular: C9H20BrN
• Molecular Mass: 222.1658
• Monoisotopic Mass: 221.07791165
• SMILES: CC[N+](CC)(CC)CC=C.[Br-]
• Canonical SMILES: CC[N+](CC=C)(CC)CC.[Br-]
• InChI: InChI=1S/C9H20N.BrH/c1-5-9-10(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H/q+1;/p-1
• InChIKey: BDRVEARQBLPFIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(prop-2-en-1-yl)azanium bromide
• IUPAC Traditional name: triethyl(prop-2-en-1-yl)azanium bromide
• Synonyms: Allyltriethylammonium bromide; 丙烯基三乙基溴化铵

Database IDs

• CAS Number: 29443-23-0
• EC Number: 249-628-9
• MDL Number: MFCD00051865
• PubChem SID: 180681380
• PubChem CID: 122377

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1704934
• LogD (pH = 7.4): -2.1704934
• Log P: -2.1704934
• Molar Refractivity: 59.3102 cm^3
• Polarizability: 18.574184 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%