Methyl 4-chloro-2-cyanobenzoate supplier

Name
METHYL 4-CHLORO-2-CYANOBENZOATE
EINECS
CAS No. 58331-97-8
Article Data2
CAS DataBase
Density 1.327 g/cm³
Solubility
Melting Point 115-117 °C
Formula C₉H₆ClNO₂
Boiling Point 305.824 °C at 760 mmHg
Molecular Weight 195.605
Flash Point 138.758 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl4-chloro-2-cyanobenzoate;
PSA 50.09000
LogP 1.99828

Methyl 4-chloro-2-cyanobenzoate 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.

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

Product Name

METHYL 4-CHLORO-2-CYANOBENZOATE

Methyl 4-chloro-2-cyanobenzoate Specification

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