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| CAS No.: | 58331-97-8 |
|---|---|
| Name: | METHYL 4-CHLORO-2-CYANOBENZOATE |
| Molecular Structure: | |
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| Formula: | C9H6ClNO2 |
| Molecular Weight: | 195.605 |
| Synonyms: | Methyl4-chloro-2-cyanobenzoate; |
| Density: | 1.327 g/cm3 |
| Melting Point: | 115-117 °C |
| Boiling Point: | 305.824 °C at 760 mmHg |
| Flash Point: | 138.758 °C |
| PSA: | 50.09000 |
| LogP: | 1.99828 |
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Specification
This chemical is called Methyl 4-chloro-2-cyanobenzoate, and it can also be named as Benzoic acid,4-chloro-2-cyano-, methyl ester. With the molecular formula of C9H6ClNO2, its molecular weight is . The CAS registry number of this chemical is 195.60.
Other characteristics of the Methyl 4-chloro-2-cyanobenzoate can be summarised as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 22; (6)ACD/BCF (pH 7.4): 22; (7)ACD/KOC (pH 5.5): 318; (8)ACD/KOC (pH 7.4): 318; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 47.26 cm3; (15)Molar Volume: 147.348 cm3; (16)Polarizability: 18.735×10-24cm3; (17)Surface Tension: 51.131 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 138.758 °C; (20)Enthalpy of Vaporization: 54.63 kJ/mol; (21)Boiling Point: 305.824 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
Uses of this chemical: The 5-chloro-2,3-dihydro-3-imino-1H-isoindol-1-one could be obtained by the reactant of Methyl 4-chloro-2-cyanobenzoate. This reaction needs the reagent of ammonia gas, and the solvent of methanol. The yield is 80 %. This reaction should be taken for 3 days at the ambient temperature.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1c(C#N)cc(Cl)cc1
2.InChI: InChI=1/C9H6ClNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-4H,1H3
3.InChIKey: JKAWTBOCEPQPBQ-UHFFFAOYAX