(3-bromopropyl)trimethylazanium bromide

• ChemBase ID: 148316
• Molecular Formular: C6H15Br2N
• Molecular Mass: 260.998
• Monoisotopic Mass: 258.95712349
• SMILES: C[N+](C)(C)CCCBr.[Br-]
• Canonical SMILES: BrCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: NNZGNZHUGJAKKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropyl)trimethylazanium bromide
• IUPAC Traditional name: (3-bromopropyl)trimethylazanium bromide
• Synonyms: (3-Bromopropyl)trimethylammonium bromide; 3-Bromo-N,N,N-trimethylpropan-1-aminium bromide; (3-溴丙基)三甲基溴化铵

Database IDs

• CAS Number: 3779-42-8
• MDL Number: MFCD00075396
• PubChem SID: 162242492; 24861515
• PubChem CID: 151145

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.0622222
• LogD (pH = 7.4): -3.0622222
• Log P: -3.0622222
• Molar Refractivity: 53.0939 cm^3
• Polarizability: 15.941668 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(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: 95+%; 97%
• Linear Formula: Br(CH2)3N(CH3)3Br

DETAILS

Sigma Aldrich - 347604

Packaging
25 g in glass bottle