2-(triphenyl-λ5-phosphanylidene)butanal

• ChemBase ID: 147562
• Molecular Formular: C22H21OP
• Molecular Mass: 332.375301
• Monoisotopic Mass: 332.13300192
• SMILES: CCC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C=O
• Canonical SMILES: CCC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C=O
• InChI: InChI=1S/C22H21OP/c1-2-19(18-23)24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,2H2,1H3
• InChIKey: DCKVHIDYCFPCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(triphenyl-λ^5-phosphanylidene)butanal
• IUPAC Traditional name: 2-(triphenyl-λ^5-phosphanylidene)butanal
• Synonyms: 2-(Triphenylphosphoranylidene)butyraldehyde; 2-(三苯基正膦亚基)丁醛

Database IDs

• CAS Number: 90601-08-4
• MDL Number: MFCD00192550
• PubChem SID: 24865326; 162241750
• PubChem CID: 4585592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3393
• LogD (pH = 7.4): 6.3393
• Log P: 6.3393
• Molar Refractivity: 101.858 cm^3
• Polarizability: 39.96676 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C2H5C[=P(C6H5)3]CHO

DETAILS

Sigma Aldrich - 405728

Packaging
1 g in glass bottle