-
Name
(3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE
- EINECS
- CAS No. 135911-02-3
- Density 1.17 g/cm3
- Solubility
- Melting Point 195-188oC
- Formula C29H30N2O2
- Boiling Point 588.5 ºC at 760 mmHg
- Molecular Weight 438.569
- Flash Point 309.7 ºC
- Transport Information
- Appearance white Solid
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (3aR,7aR)-Octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-4H-isoindol;RP67580;
- PSA 53.39000
- LogP 5.14980
(3aR,7aR)-2-[2-(2-Methoxyphenyl)ethanimidoyl]-7,7-diphenyloctahydro-4H-isoindol-4-one Specification
The CAS registry number of 4H-Isoindol-4-one,octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-, (3aR,7aR)- is 135911-02-3. In addition, the molecular formula is C29H30N2O2 and the molecular weight is 438.56. Its IUPAC name is (3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one. And it should be stored in a cool and dry place.
Physical properties about 4H-Isoindol-4-one,octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-, (3aR,7aR)- are: (1)ACD/LogP: 4.18; (2)ACD/LogD (pH 5.5): 2.18; (3)ACD/LogD (pH 7.4): 2.19; (4)ACD/BCF (pH 5.5): 8.84; (5)ACD/BCF (pH 7.4): 8.98; (6)ACD/KOC (pH 5.5): 44.73; (7)ACD/KOC (pH 7.4): 45.46; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 41.9 Å2; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 131.91 cm3; (14)Molar Volume: 372.2 cm3; (15)Polarizability: 52.29 ×10-24cm3; (16)Surface Tension: 46.7 dyne/cm; (17)Density: 1.17 g/cm3; (18)Flash Point: 309.7 °C; (19)Enthalpy of Vaporization: 87.85 kJ/mol; (20)Boiling Point: 588.5 °C at 760 mmHg; (21)Vapour Pressure: 7.89E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C5[C@H]2CN(C(=[N@H])Cc1ccccc1OC)C[C@H]2C(c3ccccc3)(c4ccccc4)CC5
(2)Std. InChI: InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/b30-28-/t24-,25+/m0/s1
(3)Std. InChIKey: VWBOQFANCXZMAU-JUGFMFDXSA-N
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