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| CAS No.: | 170737-93-6 |
|---|---|
| Name: | (2-Chloro-4-methoxyphenyl)acetonitrile |
| Article Data: | 3 |
| Molecular Structure: | |
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|
|
| Formula: | C9H8ClNO |
| Molecular Weight: | 181.62 |
| Synonyms: | 2-(2-Chloro-4-methoxyphenyl)acetonitrile; |
| Density: | 1.198 g/cm3 |
| Melting Point: | 42-44 °C |
| Boiling Point: | 300.749 °C at 760 mmHg |
| Flash Point: | 135.689 °C |
| Solubility: | Insoluble in water |
| Appearance: | White or dark brown powder |
| Hazard Symbols: |
 Xi;  T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 9-26-36/37 |
| Transport Information: | UN 3439 |
| PSA: | 33.02000 |
| LogP: | 2.41468 |
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Specification
The (2-Chloro-4-methoxyphenyl)acetonitrile has CAS registry number 170737-93-6. The molecular formula of this chemical is C9H8ClNO and its molecular weight is 181.62. What's more, its IUPAC name is 2-(2-Chloro-4-methoxyphenyl)acetonitrile. In addition, it must be tightly closed in a dry, cool place.
Physical properties about (2-Chloro-4-methoxyphenyl)acetonitrile are: (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): 27; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 371; (8)ACD/KOC (pH 7.4): 371; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 47.289 cm3; (15)Molar Volume: 151.587 cm3; (16)Polarizability: 18.747×10-24 cm3; (17)Surface Tension: 41.482 dyne/cm; (18)Density: 1.198 g/cm3; (19)Flash Point: 135.689 °C; (20)Enthalpy of Vaporization: 54.084 kJ/mol; (21)Boiling Point: 300.749 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical may cause inflammation to the skin or other mucous membranes and cause damage to health. During using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, it must be stored in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(ccc1CC#N)OC
(2) InChI: InChI=1/C9H8ClNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3
(3) InChIKey: UKYXNWLFQOJYNQ-UHFFFAOYAD