4-[bis(3,5-dimethylphenyl)phosphoroso]-3-bromo-2,6-dimethoxypyridine

• ChemBase ID: 294959
• Molecular Formular: C23H25BrNO3P
• Molecular Mass: 474.327261
• Monoisotopic Mass: 473.0755423
• SMILES: Cc1cc(cc(c1)P(=O)(c1cc(nc(c1Br)OC)OC)c1cc(cc(c1)C)C)C
• Canonical SMILES: COc1nc(OC)c(c(c1)P(=O)(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)Br
• InChI: InChI=1S/C23H25BrNO3P/c1-14-7-15(2)10-18(9-14)29(26,19-11-16(3)8-17(4)12-19)20-13-21(27-5)25-23(28-6)22(20)24/h7-13H,1-6H3
• InChIKey: QLDONYXNHGEDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(3,5-dimethylphenyl)phosphoroso]-3-bromo-2,6-dimethoxypyridine
• IUPAC Traditional name: 4-[bis(3,5-dimethylphenyl)phosphoroso]-3-bromo-2,6-dimethoxypyridine
• Synonyms: 4-[Bis(3,5-dimethylphenyl)phosphinyl]-3-bromo-2,6-dimethoxypyridine; (3-Bromo-2,6-dimethoxy-4-pyridyl)di-3,5-xylylphosphine oxide; (3-溴-2,6-二甲氧基-4-吡啶基)二-3,5-二甲苯基磷氧化物

Database IDs

• CAS Number: 442686-32-0
• MDL Number: MFCD18827477
• PubChem SID: 180680490
• PubChem CID: 12034626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.9957
• LogD (pH = 7.4): 6.9957
• Log P: 6.9957
• Molar Refractivity: 122.2499 cm^3
• Polarizability: 46.839764 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A