[(4-butoxyphenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 137566
• Molecular Formular: C29H30BrOP
• Molecular Mass: 505.425661
• Monoisotopic Mass: 504.12176421
• SMILES: CCCCOc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CCCCOc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H30OP.BrH/c1-2-3-23-30-26-21-19-25(20-22-26)24-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22H,2-3,23-24H2,1H3;1H/q+1;/p-1
• InChIKey: DYBCXFJUMGEGBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-butoxyphenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-butoxyphenyl)methyl]triphenylphosphanium bromide
• Synonyms: (4-Butoxybenzyl)triphenylphosphonium bromide; (4-N-丁氧基苄基)三苯基溴化膦

Database IDs

• CAS Number: 146346-92-1
• MDL Number: MFCD00012021
• PubChem SID: 162231828
• PubChem CID: 21917838

CALCULATED PROPERTIES

• Acid pKa: 16.226048
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5184917
• LogD (pH = 7.4): 7.5184917
• Log P: 7.5184917
• Molar Refractivity: 132.1706 cm^3
• Polarizability: 52.072952 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195-198 °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: 98%
• Linear Formula: CH3(CH2)3OC6H4CH2P(C6H5)3Br