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| CAS No.: | 34662-30-1 |
|---|---|
| Name: | 3-Chloro-5-nitrobenzonitrile |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H3ClN2O2 |
| Molecular Weight: | 182.566 |
| Synonyms: | 3-Chloro-5-nitrobenzonitrile;3-Nitro-5-chlorobenzonitrile; |
| Density: | 1.47 g/cm3 |
| Melting Point: | 84-87 ºC |
| Boiling Point: | 261.9 °C at 760 mmHg |
| Flash Point: | 112.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 69.61000 |
| LogP: | 2.64308 |
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Specification
The 3-Chloro-5-nitrobenzonitrile, with the CAS registry number 34662-30-1, is also known as 3-Nitro-5-chlorobenzonitrile. It belongs to the product categories of Blocks; Carboxes; NitroCompounds. This chemical's molecular formula is C7H3ClN2O2 and molecular weight is 182.56. What's more, its systematic name is 3-chloro-5-nitrobenzonitrile.
Physical properties of 3-Chloro-5-nitrobenzonitrile are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/BCF (pH 5.5): 18.16; (5)ACD/KOC (pH 5.5): 277.29; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 69.61 Å2; (10)Index of Refraction: 1.599; (11)Molar Refractivity: 42.18 cm3; (12)Molar Volume: 123.4 cm3; (13)Surface Tension: 62.6 dyne/cm; (14)Density: 1.47 g/cm3; (15)Flash Point: 112.2 °C; (16)Enthalpy of Vaporization: 49.97 kJ/mol; (17)Boiling Point: 261.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0112 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])Cl)C#N
(2)InChI: InChI=1S/C7H3ClN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H
(3)InChIKey: HLEQCLVTXOSSQV-UHFFFAOYSA-N