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CAS No.: | 5922-60-1 |
---|---|
Name: | 2-Amino-5-chlorobenzonitrile |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C7H5ClN2 |
Molecular Weight: | 152.583 |
Synonyms: | Anthranilonitrile,5-chloro- (6CI,7CI,8CI);1-Cyano-2-amino-5-chlorobenzene;2-Amino-5-chlorobenzenecarbonitrile;2-Amino-5-chlorobenzonitrile;2-Cyano-4-chloroaniline;4-Chloro-2-cyanoaniline;5-Chloro-2-aminobenzonitrile;5-Chloroanthranilonitrile;6-Amino-3-chlorobenzonitrile; |
EINECS: | 227-651-5 |
Density: | 1.33 g/cm3 |
Melting Point: | 96-99 °C(lit.) |
Boiling Point: | 290.9 °C at 760 mmHg |
Flash Point: | 129.7 °C |
Appearance: | white to light beige crystalline needles |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36-36/37/39 |
PSA: | 49.81000 |
LogP: | 2.37508 |
Conditions | Yield |
---|---|
With N-chloro-succinimide; isopropyl alcohol for 0.25h; Chlorination; Heating; | 89% |
With N-chloro-succinimide In acetonitrile for 1.5h; Heating; | 71% |
Conditions | Yield |
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In 1-methyl-pyrrolidin-2-one at 140℃; for 5h; | 80% |
2-amino-5-chlorobenzonitrile
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride In ethanol; water at 120℃; for 0.5h; Microwave irradiation; | 76% |
Conditions | Yield |
---|---|
With phosphorus pentaoxide for 0.5h; | 63% |
5-chloro-2-(4-chloro-5H-1,2,3-dithiazol-5-ylideneamino)benzonitrile
A
3-amino-5-chloroindole-2-carbonitrile
B
2-amino-5-chlorobenzonitrile
Conditions | Yield |
---|---|
With water; triphenylphosphine In dichloromethane at 20℃; | A 32% B 27% |
methylmagnesium bromide
2-azido-5-chlorobenzonitrile
A
6-chloro-3,4-dihydro-4-imino-3-methyl-1,2,3-benzotriazine
B
2-amino-5-chlorobenzonitrile
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; for 1h; | A 31% B 29% |
5-Chloroisatin 3-oxime
2-amino-5-chlorobenzonitrile
Conditions | Yield |
---|---|
at 250℃; |
3-chloro-6-nitrobenzonitrile
2-amino-5-chlorobenzonitrile
Conditions | Yield |
---|---|
With tin(ll) chloride Yield given; | |
With titanium(III) chloride In water; acetone for 0.5h; | |
With hydrogen In neat (no solvent) at 110℃; under 15001.5 Torr; for 15h; chemoselective reaction; |
Conditions | Yield |
---|---|
With boron trichloride; tin(IV) chloride; potassium carbonate 1.) C6H6, reflux, 6 h, 2.) CH3OH, reflux, 2.5 h,; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
With pyridine |
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The Benzonitrile,2-amino-5-chloro- with the CAS number 5922-60-1 is also called 2-Cyano-4-chloroaniline. Both the systematic name and IUPAC name are 2-amino-5-chlorobenzonitrile. Its molecular formula is C7H5ClN2. The EINECS registry number is 227-651-5. This chemical belongs to the following product categories: (1)Fine Chemical & Intermediates; (2)Anilines, Aromatic Amines and Nitro Compounds; (3)Pharmacetical; (4)Nitriles.
The properties of the Benzonitrile,2-amino-5-chloro- are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 34.27; (6)ACD/BCF (pH 7.4): 34.27; (7)ACD/KOC (pH 5.5): 436.82; (8)ACD/KOC (pH 7.4): 436.84; (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: 53.03 kJ/mol; (19)Vapour Pressure: 0.00201 mmHg at 25°C.
Uses: This chemical can react with (1,1-dimethoxy-ethyl)-dimethyl-amine to prepare N'-(4-chloro-2-cyano-phenyl)-N,N-dimethyl-acetamidine. This reaction needs solvent cyclohexane at heating condition. The reaction time is 4.5 hours. The yield is 79%.
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. 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: Clc1cc(C#N)c(N)cc1
(2)InChI: InChI=1/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
(3)InChIKey: QYRDWARBHMCOAG-UHFFFAOYAW