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| CAS No.: | 6575-11-7 |
|---|---|
| Name: | 2-Amino-6-chlorobenzonitrile |
| Molecular Structure: | |
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|
|
| Formula: | C7H5ClN2 |
| Molecular Weight: | 152.583 |
| Synonyms: | Anthranilonitrile,6-chloro- (7CI,8CI);2-Amino-6-chlorobenzonitrile;3-Chloro-2-cyanoaniline;6-Amino-2-chlorobenzonitrile;6-Chloroanthranilonitrile;NSC 129936; |
| EINECS: | 229-501-4 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 134-136 °C(lit.) |
| Boiling Point: | 327 °C at 760 mmHg |
| Flash Point: | 151.6 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 43-36/37/38-20/21/22 |
| Safety: | 36/37/39-26-22 |
| PSA: | 49.81000 |
| LogP: | 2.37508 |
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Specification
The Benzonitrile,2-amino-6-chloro- with the CAS number 6575-11-7 is also called 3-Chloro-2-cyanoaniline. Both the systematic name and IUPAC name are 2-amino-6-chlorobenzonitrile. Its molecular formula is C7H5ClN2. The EINECS registry number is 229-501-4. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)C6 to C7; (4)Cyanides/Nitriles; (5)Nitrogen Compounds.
The properties of the Benzonitrile,2-amino-6-chloro- are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.02; (6)ACD/BCF (pH 7.4): 30.02; (7)ACD/KOC (pH 5.5): 397.34; (8)ACD/KOC (pH 7.4): 397.34; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 39.76 cm3; (15)Molar Volume: 114.7 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Enthalpy of Vaporization: 56.93 kJ/mol; (19)Vapour Pressure: 0.000208 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-chloro-6-nitrobenzonitrile. This reaction needs reagent Fe, conc. HCl and solvent methanol at heating condition. The reaction time is 15 min. The yield is 65%.
Uses: This chemical can react with chloro-oxo-acetic acid ethyl ester to prepare N-(3-chloro-2-cyano-phenyl)-oxalamic acid ethyl ester. This reaction needs reagent pyridine and solvent CH2Cl2 at ambient temperature. The reaction time is 2.0 hours. The yield is 83%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. What's more, it may cause sensitization by skin contact. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally 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#Cc1c(cccc1Cl)N
(2)InChI: InChI=1/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
(3)InChIKey: MEJVTQKBWPYBFG-UHFFFAOYAY