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64411-72-9

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Basic Information
CAS No.: 64411-72-9
Name: 5-CHLORO-2-ISOCYANATOBENZONITRILE
Molecular Structure:
Molecular Structure of 64411-72-9 (5-CHLORO-2-ISOCYANATOBENZONITRILE)
Formula: C8H3ClN2O
Molecular Weight: 178.578
Synonyms: 4-Chloro-2-cyanophenylisocyanate;
Density: 1.26 g/cm3
Boiling Point: 291.5 °C at 760 mmHg
Flash Point: 130.1 °C
PSA: 53.22000
LogP: 2.17898
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Specification

The Benzonitrile,5-chloro-2-isocyanato-, with the CAS registry number 64411-72-9, is also known as ZINC03885923. This chemical's molecular formula is C8H3ClN2O and molecular weight is 177.99339. Its IUPAC name is called 5-chloro-2-isocyanatobenzonitrile.

Physical properties of Benzonitrile,5-chloro-2-isocyanato-: (1)ACD/LogP: 3.77; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 1; (4)Index of Refraction: 1.586; (5)Molar Refractivity: 47.28 cm3; (6)Molar Volume: 140.8 cm3; (7)Surface Tension: 47.5 dyne/cm; (8)Density: 1.26 g/cm3; (9)Flash Point: 130.1 °C; (10)Enthalpy of Vaporization: 53.09 kJ/mol; (11)Boiling Point: 291.5 °C at 760 mmHg; (12)Vapour Pressure: 0.00194 mmHg at 25°C.

Uses of Benzonitrile,5-chloro-2-isocyanato-: it can be used to produce 3-(4-chloro-2-cyano-phenyl)-1,1-dimethyl-urea. This reaction will need solvent toluene with reaction time of 20 hours. The yield is about 71%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Cl)C#N)N=C=O
(2)InChI: InChI=1S/C8H3ClN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
(3)InChIKey: HGZKGYSDLSMMKA-UHFFFAOYSA-N