chlorobis[2-(propan-2-yloxy)phenyl]phosphane

• ChemBase ID: 143274
• Molecular Formular: C18H22ClO2P
• Molecular Mass: 336.792841
• Monoisotopic Mass: 336.10459425
• SMILES: CC(C)Oc1ccccc1P(c1ccccc1OC(C)C)Cl
• Canonical SMILES: CC(Oc1ccccc1P(c1ccccc1OC(C)C)Cl)C
• InChI: InChI=1S/C18H22ClO2P/c1-13(2)20-15-9-5-7-11-17(15)22(19)18-12-8-6-10-16(18)21-14(3)4/h5-14H,1-4H3
• InChIKey: NWXVTDDEQGYXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorobis[2-(propan-2-yloxy)phenyl]phosphane
• IUPAC Traditional name: chlorobis(2-isopropoxyphenyl)phosphane
• Synonyms: Bis(2-isopropoxyphenyl)chlorophosphine; 双(2-异丙氧基苯基)氯膦

Database IDs

• CAS Number: 1219589-19-1
• MDL Number: MFCD16621408
• PubChem SID: 162237495
• PubChem CID: 71310912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1447
• LogD (pH = 7.4): 5.1447
• Log P: 5.1447
• Molar Refractivity: 93.5461 cm^3
• Polarizability: 36.851208 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-56 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H22ClO2P

DETAILS

Sigma Aldrich - 710474

Packaging
1 g in glass bottle