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| CAS No.: | 70988-04-4 |
|---|---|
| Name: | 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE |
| Molecular Structure: | |
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| Formula: | C11H17NO4S |
| Molecular Weight: | 205.213 |
| Synonyms: | 3,5-Dimethoxybenzoylacetonitrile; |
| Density: | 1.301g/cm3 |
| Melting Point: | 121-123°C |
| Boiling Point: | 452.4 °C at 760 mmHg |
| Flash Point: | 227.4 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 38-28B |
| PSA: | 59.32000 |
| LogP: | 1.80018 |
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- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
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- Total:19 Page 1 of 1 1
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Specification
The Benzenepropanenitrile,3,5-dimethoxy-b-oxo-, with CAS registry number 70988-04-4, has the systematic name of N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide. This chemical is a kind of white to off-white crystalline powder or chunks. This chemical is harmful if swallowed. In case of insufficient ventilation, you shoul wear suitable respiratory equipment.
Physical properties of Benzenepropanenitrile,3,5-dimethoxy-b-oxo-: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.49; (6)ACD/BCF (pH 7.4): 3.49; (7)ACD/KOC (pH 5.5): 85.21; (8)ACD/KOC (pH 7.4): 85.21; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 64.22 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 65.66 cm3; (15)Molar Volume: 199.2 cm3; (16)Polarizability: 26.03×10-24cm3; (17)Surface Tension: 54.8 dyne/cm; (18)Density: 1.301 g/cm3; (19)Flash Point: 227.4 °C; (20)Enthalpy of Vaporization: 74.98 kJ/mol; (21)Boiling Point: 452.4 °C at 760 mmHg; (22)Vapour Pressure: 5.69E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)N(CCO)CCO
(2)InChI: InChI=1/C11H17NO4S/c1-10-2-4-11(5-3-10)17(15,16)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
(3)InChIKey: NHFJDXPINIIUQG-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H17NO4S/c1-10-2-4-11(5-3-10)17(15,16)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
(5)Std. InChIKey: NHFJDXPINIIUQG-UHFFFAOYSA-N