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| CAS No.: | 178961-20-1 |
|---|---|
| Name: | 2-CHLORO-N-(2-ETHYL-6-METHYLPHENYL)-N-[(1S)-2-METHOXY-1-METHYLETHYL]ACETAMIDE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C15H22ClNO2 |
| Molecular Weight: | 283.798 |
| Synonyms: | 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-[(1R)-2-methoxy-1-methylethyl]ac |
| EINECS: | 203-625-9 |
| Density: | 1.100 g/cm3 |
| Boiling Point: | 670.9 °C at 760 mmHg |
| Flash Point: | 359.6 °C |
| Hazard Symbols: | R43:; R50/53:; |
| Risk Codes: | Xi:Irritant; <">  Xi:Irritant;< |
| PSA: | 29.54000 |
| LogP: | 3.16410 |
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Specification
The 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-[(1R)-2-methoxy-1-methylethyl]acetamide, with cas registry number 178961-20-1, has the systematic name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2R)-1-methoxypropan-2-yl]acetamide - 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide (1:1).
Physical properties about this chemical are: (1)ACD/LogP: 6.01; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 21679; (6)ACD/BCF (pH 7.4): 21683; (7)ACD/KOC (pH 5.5): 44188; (8)ACD/KOC (pH 7.4): 44196; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 59.08 Å2; (13)Enthalpy of Vaporization: 98.58 kJ/mol; (14)Boiling Point: 670.9 °C at 760 mmHg; (15)Vapour Pressure: 7.29E-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC.ClCC(=O)N([C@H](C)COC)c1c(C)cccc1CC
(2)InChI: InChI=1/2C15H22ClNO2/c2*1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h2*6-8,12H,5,9-10H2,1-4H3/t2*12-/m10/s1
(3)InChIKey: MBEYRBAPLBEEKT-IZIBOJBPBK
(4)Std. InChI: InChI=1S/2C15H22ClNO2/c2*1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h2*6-8,12H,5,9-10H2,1-4H3/t2*12-/m10/s1
(5)Std. InChIKey: MBEYRBAPLBEEKT-IZIBOJBPSA-N