1-(dicyclohexylphosphanyl)-2-(2-methylphenyl)-1H-indole

• ChemBase ID: 142730
• Molecular Formular: C27H34NP
• Molecular Mass: 403.539321
• Monoisotopic Mass: 403.24288672
• SMILES: Cc1ccccc1c1cc2ccccc2n1P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: Cc1ccccc1c1cc2c(n1P(C1CCCCC1)C1CCCCC1)cccc2
• InChI: InChI=1S/C27H34NP/c1-21-12-8-10-18-25(21)27-20-22-13-9-11-19-26(22)28(27)29(23-14-4-2-5-15-23)24-16-6-3-7-17-24/h8-13,18-20,23-24H,2-7,14-17H2,1H3
• InChIKey: KESYNFLRGDUANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dicyclohexylphosphanyl)-2-(2-methylphenyl)-1H-indole
• IUPAC Traditional name: 1-(dicyclohexylphosphanyl)-2-(2-methylphenyl)indole
• Synonyms: N-(dicyclohexylphosphino)-2-(2′-methylphenyl)-1H-indole; N-(Dicyclohexylphosphino)-2-(2′-tolyl)indole; N-(二环己基膦)-2-(2′-甲基苯基)-1H-吲哚; N-(二环己基膦)-2-(2′-甲苯基)吲哚

Database IDs

• CAS Number: 947402-59-7
• MDL Number: MFCD11656071
• PubChem SID: 162236956
• PubChem CID: 53412396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.241
• LogD (pH = 7.4): 7.241
• Log P: 7.241
• Molar Refractivity: 126.4875 cm^3
• Polarizability: 51.822052 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-145 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C27H34NP

DETAILS

Sigma Aldrich - 700711

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for Suzuki-Miyaura coupling reactions1