(phenylphosphoroso)benzene

• ChemBase ID: 147483
• Molecular Formular: C12H11OP
• Molecular Mass: 202.188901
• Monoisotopic Mass: 202.0547516
• SMILES: c1ccc(cc1)P(=O)c1ccccc1
• Canonical SMILES: O=P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H
• InChIKey: ASUOLLHGALPRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylphosphoroso)benzene
• IUPAC Traditional name: (phenylphosphoroso)benzene
• Synonyms: HPOPh2; Diphenylphosphine oxide; Diphenylphosphine oxide; 二苯基磷氧; 二苯基氧化膦

Database IDs

• CAS Number: 4559-70-0
• MDL Number: MFCD00002079
• PubChem SID: 162241671; 24857300
• PubChem CID: 6327869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.827
• LogD (pH = 7.4): 2.827
• Log P: 2.827
• Molar Refractivity: 58.3915 cm^3
• Polarizability: 23.358776 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56°C; 56-57 °C(lit.)
• Ligand For: Buchwald-Hartwig Cross Coupling Reaction; Hydrophosphonylations; Suzuki-Miyaura Coupling

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: 97%
• Linear Formula: (C6H5)2P(O)H

DETAILS

Sigma Aldrich - 287881

Application
Use as preparation of triarylphosphine oxides, and as asymmetric catalysts; preparation of alkenyldiphenylphosphine oxides, and Horner-Wittig reagents.
Packaging
1, 5 g in glass bottle