(3-bromopropyl)triethylazanium bromide

• ChemBase ID: 136793
• Molecular Formular: C9H21Br2N
• Molecular Mass: 303.07774
• Monoisotopic Mass: 301.00407368
• SMILES: CC[N+](CC)(CC)CCCBr.[Br-]
• Canonical SMILES: BrCCC[N+](CC)(CC)CC.[Br-]
• InChI: InChI=1S/C9H21BrN.BrH/c1-4-11(5-2,6-3)9-7-8-10;/h4-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: FNKGNRUAIHVWNL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropyl)triethylazanium bromide
• IUPAC Traditional name: (3-bromopropyl)triethylazanium bromide
• Synonyms: (3-Bromopropyl)triethylammonium bromide

Database IDs

• CAS Number: 3720-84-1
• MDL Number: MFCD00075131
• PubChem SID: 162231062; 24860545
• PubChem CID: 13552200

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9917984
• LogD (pH = 7.4): -1.9917984
• Log P: -1.9917984
• Molar Refractivity: 67.3397 cm^3
• Polarizability: 21.39849 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~80%
• Grade: technical grade
• Linear Formula: Br(CH2)3N(C2H5)3Br