[(4-cyanophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 135433
• Molecular Formular: C26H21ClNP
• Molecular Mass: 413.878401
• Monoisotopic Mass: 413.11001399
• SMILES: c1ccc(cc1)[P+](Cc1ccc(cc1)C#N)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: N#Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C26H21NP.ClH/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,21H2;1H/q+1;/p-1
• InChIKey: GXMFPJIKPZDNCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyanophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(4-cyanophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (4-Cyanobenzyl)triphenylphosphonium chloride; (4-氰苄基)三苯基氯化膦

Database IDs

• CAS Number: 20430-33-5
• MDL Number: MFCD00011752
• Beilstein Number: 4630137
• PubChem SID: 162229707
• PubChem CID: 2724468

CALCULATED PROPERTIES

• Acid pKa: 16.409334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.20836
• LogD (pH = 7.4): 6.20836
• Log P: 6.20836
• Molar Refractivity: 117.5554 cm^3
• Polarizability: 45.85447 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥300 °C; 322-326°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C26H21ClNP