3-bromo-4-(diphenylphosphoroso)-2,6-dimethoxypyridine

• ChemBase ID: 294960
• Molecular Formular: C19H17BrNO3P
• Molecular Mass: 418.220941
• Monoisotopic Mass: 417.01294204
• SMILES: COc1cc(c(c(n1)OC)Br)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1nc(OC)c(c(c1)P(=O)(c1ccccc1)c1ccccc1)Br
• InChI: InChI=1S/C19H17BrNO3P/c1-23-17-13-16(18(20)19(21-17)24-2)25(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
• InChIKey: HPEZMVARRFUNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(diphenylphosphoroso)-2,6-dimethoxypyridine
• IUPAC Traditional name: 3-bromo-4-(diphenylphosphoroso)-2,6-dimethoxypyridine
• Synonyms: (3-Bromo-2,6-dimethoxy-4-pyridyl)diphenylphosphine oxide; (3-溴-2,6-二甲氧基-4-吡啶基)二苯基氧磷

Database IDs

• CAS Number: 220998-36-7
• MDL Number: MFCD18800796
• PubChem SID: 180680491
• PubChem CID: 44591520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1269
• LogD (pH = 7.4): 5.1269
• Log P: 5.1269
• Molar Refractivity: 102.0851 cm^3
• Polarizability: 39.811676 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166-169°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