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| CAS No.: | 21789-36-6 |
|---|---|
| Name: | Benzonitrile,2,4-dimethyl- |
| Article Data: | 45 |
| Molecular Structure: | |
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|
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| Formula: | C9H9N |
| Molecular Weight: | 131.177 |
| Synonyms: | 1-Cyano-2,4-dimethylbenzene;2,4-Dimethylbenzonitrile; |
| EINECS: | 244-580-5 |
| Density: | 0.99g/cm3 |
| Melting Point: | 23-25°C |
| Boiling Point: | 240 °C at 760 mmHg |
| Flash Point: | 98.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 26-36/37/39 |
| PSA: | 23.79000 |
| LogP: | 2.17508 |
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Specification
The Benzonitrile,2,4-dimethyl- with the CAS number 21789-36-6 is also called 1-Cyano-2,4-dimethylbenzene. Both the systematic name and IUPAC name are 2,4-dimethylbenzonitrile. Its molecular formula is C9H9N. The EINECS registry number is 244-580-5. The product category is Aromatic Nitriles.
The properties of the Benzonitrile,2,4-dimethyl- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 53.34; (6)ACD/BCF (pH 7.4): 53.34; (7)ACD/KOC (pH 5.5): 599.6; (8)ACD/KOC (pH 7.4): 599.6; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 40.56 cm3; (15)Molar Volume: 132.2 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 47.69 kJ/mol; (19)Vapour Pressure: 0.0388 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1C)C
(2)InChI: InChI=1/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3
(3)InChIKey: QLZDTHTXOUOSCV-UHFFFAOYAF