di-tert-butyl[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane

• ChemBase ID: 142772
• Molecular Formular: C18H29O2P
• Molecular Mass: 308.395421
• Monoisotopic Mass: 308.1905168
• SMILES: CC1(OCCO1)c1ccccc1P(C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1ccccc1C1(C)OCCO1)(C)C
• InChI: InChI=1S/C18H29O2P/c1-16(2,3)21(17(4,5)6)15-11-9-8-10-14(15)18(7)19-12-13-20-18/h8-11H,12-13H2,1-7H3
• InChIKey: QXUUTILKIBBBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane
• IUPAC Traditional name: di-tert-butyl[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane
• Synonyms: Bis(1,1-dimethylethyl)[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phosphine; 2-(2-Di-tert-butylphosphinophenyl)-2-methyl-1,3-dioxolane; 2′-(Di-tert-butylphosphino)acetophenone ethylene ketal; 2-(2-二叔丁基苯基膦)-2-甲基-1,3-二氧戊环; 2′-(二叔丁基膦)苯乙酮乙烯缩酮

Database IDs

• CAS Number: 1202864-99-0
• MDL Number: MFCD15144771
• PubChem SID: 162236998
• PubChem CID: 71310783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.626308
• LogD (pH = 7.4): 3.7674792
• Log P: 3.77
• Molar Refractivity: 90.0799 cm^3
• Polarizability: 35.79892 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C

Safety Information

• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H29O2P

DETAILS

Sigma Aldrich - 706019

Packaging
1 g in glass bottle
250 mg in glass bottle