cyclopenta-2,4-dien-1-ylidenetriphenyl-λ5-phosphane

• ChemBase ID: 146976
• Molecular Formular: C23H19P
• Molecular Mass: 326.370721
• Monoisotopic Mass: 326.12243724
• SMILES: c1ccc(cc1)P(=C1C=CC=C1)(c1ccccc1)c1ccccc1
• Canonical SMILES: C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1
• InChI: InChI=1S/C23H19P/c1-4-12-20(13-5-1)24(23-18-10-11-19-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
• InChIKey: MXGWLWRROFTJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ylidenetriphenyl-λ^5-phosphane
• IUPAC Traditional name: cyclopenta-2,4-dien-1-ylidenetriphenyl-λ^5-phosphane
• Synonyms: (Cyclopentadienylidene)triphenylphosphorane; Triphenylphosphonium cyclopentadienide; (亚环戊基)三苯基正膦; 三苯基膦环戊二烯

Database IDs

• CAS Number: 29473-30-1
• EC Number: 249-659-8
• MDL Number: MFCD00001418
• PubChem SID: 162241168; 24900534
• PubChem CID: 122392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.7481
• LogD (pH = 7.4): 6.7481
• Log P: 6.7481
• Molar Refractivity: 106.013 cm^3
• Polarizability: 40.608696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >225 °C (dec.)(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C23H19P

DETAILS

Sigma Aldrich - T84700

Packaging
5 g in glass bottle