[(2-hydroxyphenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 74868
• Molecular Formular: C25H22BrOP
• Molecular Mass: 449.319341
• Monoisotopic Mass: 448.05916395
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c(cccc1)O.[Br-]
• Canonical SMILES: Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H21OP.BrH/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H
• InChIKey: FKKZGQXMWVGPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hydroxyphenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2-hydroxyphenyl)methyl]triphenylphosphanium bromide
• Synonyms: (2-Hydroxybenzyl)triphenylphosphonium bromide; (2-Hydroxybenzyl)triphenylphosphonium bromide; (2-羟基苄基)三苯基溴化膦

Database IDs

• CAS Number: 70340-04-4
• EC Number: 274-574-8
• MDL Number: MFCD00011902
• Beilstein Number: 4173355
• PubChem SID: 162039786
• PubChem CID: 2724142

CALCULATED PROPERTIES

• Acid pKa: 9.072299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.048583
• LogD (pH = 7.4): 6.039617
• Log P: 6.048699
• Molar Refractivity: 113.8147 cm^3
• Polarizability: 44.609795 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240-245°C; 242-245 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: HOC6H4CH2P(C6H5)3Br

REFERENCES

• Precursor of, e.g. 2-substituted benzofurans by intramolecular Wittig olefination: Tetrahedron Lett., 2145 (1979):