Basic information
- Name:
BrettPhos
- CAS No.:
1070663-78-3
- Molecular Structure:
- Formula:
- C35H53O2P
- Molecular Weight:
- 536.77
- Synonyms:
- Phosphine, dicyclohexyl[3,6-dimethoxy-2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]-;Dicyclohexyl[3,6-dimethoxy-2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine;
- Melting Point:
- 191-193 °C
- Boiling Point:
- 607.671 °C at 760 mmHg
- Flash Point:
- 404.5 °C
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Specification
The BrettPhos, with the CAS registry number 1070663-78-3, is also known as Phosphine, dicyclohexyl[3,6-dimethoxy-2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]-. This chemical's molecular formula is C35H53O2P and molecular weight is 536.77. What's more, its systematic name is Dicyclohexyl(2',4',6'-triisopropyl-3,6-dimethoxy-2-biphenylyl)phosphine.
Physical properties of BrettPhos are: (1)ACD/LogP: 11.944; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.94; (4)ACD/LogD (pH 7.4): 11.94; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Flash Point: 404.5 °C; (13)Enthalpy of Vaporization: 86.982 kJ/mol; (14)Boiling Point: 607.671 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1cc(c(c(c1)C(C)C)c2c(ccc(c2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C
(2)Std. InChI: InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3
(3)Std. InChIKey: WDVGNXKCFBOKDF-UHFFFAOYSA-N