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912356-08-2

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Basic Information
CAS No.: 912356-08-2
Name: (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
Article Data: 7
Molecular Structure:
Molecular Structure of 912356-08-2 ((3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one)
Formula: C17H14ClNO2
Molecular Weight: 299.757
Synonyms: (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3;trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one;Trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-1-one;(3aS,12bS)-5-chloro-2-Methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one;rel-(3aR,12bR)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one;(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
Density: 1.3±0.1 g/cm3
Boiling Point: 428.4±45.0 °C at 760 mmHg
Flash Point: 212.9±28.7 °C
PSA: 29.54000
LogP: 3.72300
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Specification

The 3-(5-Chloro-2-phenoxyphenyl)-1-methyl-2,4-pyrrolidinedione, with the CAS registry number 912356-08-2, is also known as 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-. This chemical's molecular formula is C17H14ClNO2 and molecular weight is 299.75. What's more, its systematic name is (3aR,12bR)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one.

Physical properties of 3-(5-Chloro-2-phenoxyphenyl)-1-methyl-2,4-pyrrolidinedione are: (1)ACD/LogP: 3.78±0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 437.49; (6)ACD/BCF (pH 7.4): 437.49; (7)ACD/KOC (pH 5.5): 2704.00; (8)ACD/KOC (pH 7.4): 2704.00; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 80.6±0.3 cm3; (15)Molar Volume: 228.6±3.0 cm3; (16)Polarizability: 31.9±0.5×10-24cm3; (17)Surface Tension: 47.5±3.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 212.9±28.7 °C; (20)Enthalpy of Vaporization: 68.4±3.0 kJ/mol; (21)Boiling Point: 428.4±45.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN1C[C@H]2c3cc(ccc3Oc4ccccc4[C@@H]2C1=O)Cl
(2)Std. InChI: InChI=1S/C17H14ClNO2/c1-19-9-13-12-8-10(18)6-7-15(12)21-14-5-3-2-4-11(14)16(13)17(19)20/h2-8,13,16H,9H2,1H3/t13-,16-/m0/s1
(3)Std. InChIKey: IHRQBJYWHVRTCP-BBRMVZONSA-N