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CAS No.: | 34662-32-3 |
---|---|
Name: | 4-Chloro-2-nitrobenzonitrile |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C7H3ClN2O2 |
Molecular Weight: | 182.566 |
Synonyms: | 4-chloro-2-nitro-benzonitrile;4-Chloro-2-nitrobenzonitril;4-Chloro-2-Nitrobenzonitrile;4-Chlor-2-nitro-benzonitril;5-Chloro-2-cyanonitrobenzene;2-Nitro-4-chlorobenzonitrile;2-Nitro-4-chlor-benzonitril; |
EINECS: | 252-133-0 |
Density: | 1.47 g/cm3 |
Melting Point: | 99-101 °C |
Boiling Point: | 313.5 °C at 760 mmHg |
Flash Point: | 143.4 °C |
Appearance: | slight yellow needle crystal |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-24/25 |
PSA: | 69.61000 |
LogP: | 2.64308 |
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The Benzonitrile,4-chloro-2-nitro- with the CAS number 34662-32-3 is also called 4-Chloro-2-nitrobenzonitrile. Its molecular formula is C7H3ClN2O2. The EINECS registry number is 252-133-0. This chemical belongs to the following product categories: (1)Fine Chemical & Intermediates; (2)Aromatic Nitriles.
The properties of the Benzonitrile,4-chloro-2-nitro- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.51; (6)ACD/BCF (pH 7.4): 18.51; (7)ACD/KOC (pH 5.5): 281.11; (8)ACD/KOC (pH 7.4): 281.11; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 42.18 cm3; (15)Molar Volume: 123.4 cm3; (16)Polarizability: 16.72×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Enthalpy of Vaporization: 55.45 kJ/mol; (19)Vapour Pressure: 0.000496 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-chloro-2-nitro-benzoic acid amide. This reaction needs reagent SOCl2 at heating condition.
Uses: This chemical can prepare 2-amino-4-chloro-benzonitrile. This reaction needs reagent tin (II)-chloride, aqueous hydrochloric acid and acetic acid.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cc(Cl)cc1)[N+]([O-])=O
(2)InChI: InChI=1/C7H3ClN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
(3)InChIKey: OZKOAADVLVCNFO-UHFFFAOYAG