(3-bromobutyl)triphenylphosphanium bromide

• ChemBase ID: 139941
• Molecular Formular: C22H23Br2P
• Molecular Mass: 478.199781
• Monoisotopic Mass: 475.99041137
• SMILES: CC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Br.[Br-]
• Canonical SMILES: CC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Br.[Br-]
• InChI: InChI=1S/C22H23BrP.BrH/c1-19(23)17-18-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3;1H/q+1;/p-1
• InChIKey: IYGZLKJGEFSHJB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromobutyl)triphenylphosphanium bromide
• IUPAC Traditional name: (3-bromobutyl)triphenylphosphanium bromide
• Synonyms: (3-Bromobutyl)triphenylphosphonium bromide; (3-溴丁基)三苯基溴化膦

Database IDs

• CAS Number: 132256-97-4
• MDL Number: MFCD00012227
• PubChem SID: 24858426; 162234187
• PubChem CID: 16211944

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.954311
• LogD (pH = 7.4): 5.954311
• Log P: 5.954311
• Molar Refractivity: 108.8322 cm^3
• Polarizability: 42.37954 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-155 °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: 99%
• Linear Formula: CH3CH(Br)CH2CH2P(C6H5)3Br

DETAILS

Sigma Aldrich - 305375

Packaging
5 g in glass bottle