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2-(4-Chlorophenyl)-2-cyanoacetaldehyde

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Name

2-(4-Chlorophenyl)-2-cyanoacetaldehyde

EINECS N/A
CAS No. 62538-21-0 Density 1.263 g/cm3
PSA 40.86000 LogP 2.14608
Solubility N/A Melting Point 144-146 °C
Formula C9H6ClNO Boiling Point 283.8 °C at 760 mmHg
Molecular Weight 179.606 Flash Point 125.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 62538-21-0 (2-(4-Chlorophenyl)-2-cyanoacetaldehyde) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Acetaldehyde,(p-chlorophenyl)cyano- (7CI);2-(4-Chlorophenyl)-2-formylacetonitrile;2-(4-Chlorophenyl)-3-oxopropanenitrile;

Article Data 12

2-(4-Chlorophenyl)-2-cyanoacetaldehyde Specification

The 2-(4-Chlorophenyl)-2-cyanoacetaldehyde is an organic compound with the formula C9H6ClNO. The IUPAC name of this chemical is 2-(4-chlorophenyl)-3-oxopropanenitrile. With the CAS registry number 62538-21-0, it is also named as Benzeneacetonitrile, 4-chloro-α-formyl-. The product's category is Aromatic Aldehydes & Derivatives (substituted).

Physical properties about 2-(4-Chlorophenyl)-2-cyanoacetaldehyde are: (1)ACD/LogP: 2.17; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 40.86 Å2; (5)Index of Refraction: 1.552; (6)Molar Refractivity: 45.43 cm3; (7)Molar Volume: 142.1 cm3; (8)Polarizability: 18.01×10-24cm3; (9)Surface Tension: 48.6 dyne/cm; (10)Density: 1.263 g/cm3; (11)Flash Point: 125.4 °C; (12)Enthalpy of Vaporization: 52.27 kJ/mol; (13)Boiling Point: 283.8 °C at 760 mmHg; (14)Vapour Pressure: 0.00309 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(C#N)C=O
(2)InChI: InChI=1/C9H6ClNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,8H
(3)InChIKey: DAEXXSXAEMFPHQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H6ClNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,8H
(5)Std. InChIKey: DAEXXSXAEMFPHQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,

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