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4461-34-1

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Basic Information
CAS No.: 4461-34-1
Name: 2-Chlorobenzoyl isocyanate
Article Data: 19
Molecular Structure:
Molecular Structure of 4461-34-1 (2-Chlorobenzoyl isocyanate)
Formula: C8H4ClNO2
Molecular Weight: 181.578
Synonyms: Benzoicacid, o-chloro-, anhydride with isocyanic acid (7CI,8CI);2-Chlorobenzoylisocyanate;N-(2-Chlorobenzoyl) isocyanate;o-Chlorobenzoyl isocyanate;
Density: 1.285 g/cm3
Boiling Point: 249.995 °C at 760 mmHg
Flash Point: 95.125 °C
PSA: 46.50000
LogP: 1.81600
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Specification

The cas register number of 2-Chlorobenzoyl isocyanate is 4461-34-1. It also can be called as N-(2-Chlorobenzoyl) isocyanate and the Systematic name about this chemical is 2-chlorobenzoyl isocyanate.

Physical properties about 2-Chlorobenzoyl isocyanate are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 37; (5)ACD/BCF (pH 7.4): 37; (6)ACD/KOC (pH 5.5): 464; (7)ACD/KOC (pH 7.4): 464; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 46.5 Å2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 46.221 cm3; (13)Molar Volume: 141.352 cm3; (14)Polarizability: 18.323x10-24cm3; (15)Surface Tension: 46.124 dyne/cm; (16)Enthalpy of Vaporization: 48.725 kJ/mol; (17)Vapour Pressure: 0.022 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\N=C=O)c1ccccc1Cl
(2)InChI: InChI=1/C8H4ClNO2/c9-7-4-2-1-3-6(7)8(12)10-5-11/h1-4H
(3)InChIKey: ZTUIVBFRTPPWEZ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H4ClNO2/c9-7-4-2-1-3-6(7)8(12)10-5-11/h1-4H
(5)Std. InChIKey: ZTUIVBFRTPPWEZ-UHFFFAOYSA-N