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| CAS No.: | 62538-21-0 |
|---|---|
| Name: | 2-(4-Chlorophenyl)-2-cyanoacetaldehyde |
| Molecular Structure: | |
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|
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| Formula: | C9H6ClNO |
| Molecular Weight: | 179.606 |
| Synonyms: | Acetaldehyde,(p-chlorophenyl)cyano- (7CI);2-(4-Chlorophenyl)-2-formylacetonitrile;2-(4-Chlorophenyl)-3-oxopropanenitrile; |
| Density: | 1.263 g/cm3 |
| Melting Point: | 144-146 °C |
| Boiling Point: | 283.8 °C at 760 mmHg |
| Flash Point: | 125.4 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 40.86000 |
| LogP: | 2.14608 |
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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, |