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| CAS No.: | 148901-53-5 |
|---|---|
| Name: | 3-CYANO-4-DIMETHYLAMINO-2-FLUOROBENZALDEHYDE |
| Molecular Structure: | |
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| Formula: | C10H9FN2O |
| Molecular Weight: | 192.19 |
| Synonyms: | 3-Cyano-4-dimethylamino-2-fluorobenzaldehyde;6-Dimethylamino-2-fluoro-3-formylbenzonitrile; |
| EINECS: | 238-964-1 |
| Density: | 1.22 g/cm3 |
| Melting Point: | 122-124 °C |
| Boiling Point: | 309 °C at 760 mmHg |
| Flash Point: | 140.7 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 44.10000 |
| LogP: | 1.57588 |
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Specification
This chemical is called Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl-, and its systematic name is 6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile. With the molecular formula of C10H9FN2O, its CAS registry number is 148901-53-5. Additionally, its product category is Benzaldehyde.
Other characteristics of the Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl- can be summarised as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.58; (6)ACD/BCF (pH 7.4): 13.58; (7)ACD/KOC (pH 5.5): 225.22; (8)ACD/KOC (pH 7.4): 225.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 49.53 cm3; (15)Molar Volume: 157.3 cm3; (16)Polarizability: 19.63×10-24cm3; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 140.7 °C; (20)Enthalpy of Vaporization: 54.97 kJ/mol; (21)Boiling Point: 309 °C at 760 mmHg; (22)Vapour Pressure: 0.000658 mmHg at 25°C.
Uses of this chemical: The Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl- could react with 3-methoxy-phenol, and obtain the 6-dimethylamino-3-formyl-2-(3-methoxy-phenoxy)-benzonitrile. This reaction needs the reagents of KF*Al2O3, 18-crown-6, and the solvent of acetonitrile. The yield is 91 %. In addition, this reaction should be taken for 96 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical toxic if swallowed. It is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1ccc(N(C)C)c(C#N)c1F
2.InChI: InChI=1/C10H9FN2O/c1-13(2)9-4-3-7(6-14)10(11)8(9)5-12/h3-4,6H,1-2H3
3.InChIKey: ZGQREXNGDAXSQI-UHFFFAOYAV