prop-2-en-1-yl 2-(triphenyl-λ5-phosphanylidene)acetate

• ChemBase ID: 137352
• Molecular Formular: C23H21O2P
• Molecular Mass: 360.385401
• Monoisotopic Mass: 360.12791654
• SMILES: C=CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: C=CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21O2P/c1-2-18-25-23(24)19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h2-17,19H,1,18H2
• InChIKey: JNQMUMNJRCNSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• Synonyms: Allyl (triphenylphosphoranylidene)acetate; (三苯基膦烯)醋酸烯丙酯

Database IDs

• CAS Number: 104127-76-6
• MDL Number: MFCD00191715
• PubChem SID: 162231615
• PubChem CID: 3653816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6362
• LogD (pH = 7.4): 6.6362
• Log P: 6.6362
• Molar Refractivity: 107.6118 cm^3
• Polarizability: 42.228252 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-73 °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: 97%
• Linear Formula: (C6H5)3P=CHCO2CH2CH=CH2