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| CAS No.: | 158296-69-6 |
|---|---|
| Name: | 4-AMINO-3-CHLORO-5-METHYLBENZONITRILE |
| Molecular Structure: | |
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|
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| Formula: | C8H7ClN2 |
| Molecular Weight: | 166.61 |
| Synonyms: | 2-Chloro-4-cyano-6-methylaniline;4-Amino-3-chloro-5-methylbenzonitrile; |
| EINECS: | -0 |
| Density: | 1.27g/cm3 |
| Melting Point: | 126 °C |
| Boiling Point: | 302 °C at 760 mmHg |
| Flash Point: | 136.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22 |
| Safety: | 22-36/37 |
| PSA: | 49.81000 |
| LogP: | 2.68348 |
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- Total:29 Page 1 of 1 1
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Specification
The 4-Amino-3-chloro-5-methylbenzonitrile with cas registry number of 158296-69-6, has the systematic name of 4-amino-3-chloro-5-methylbenzonitrile. And it is also called Benzonitrile, 4-amino-3-chloro-5-methyl-.
Physical properties about this chemical are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.33; (6)ACD/BCF (pH 7.4): 56.33; (7)ACD/KOC (pH 5.5): 623.46; (8)ACD/KOC (pH 7.4): 623.46; (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: 1.594; (14)Molar Refractivity: 44.38 cm3; (15)Molar Volume: 130.7 cm3; (16)Polarizability: 17.59×10-24cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Enthalpy of Vaporization: 54.22 kJ/mol; (19)Vapour Pressure: 0.00102 mmHg at 25°C.
Uses of 4-Amino-3-chloro-5-methylbenzonitrile: it can be used to produce 4-benzothiazol-2-yl-2-chloro-6-methyl-phenylamine. This reaction will need reagent PPA. The reaction time is 4 hour(s) with reaction temperature of 220 ℃. The yield is about 62%.
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When you are using this chemical, please be cautious about it as the following:
The 4-Amino-3-chloro-5-methylbenzonitrile is also harmful by inhalation and if swallowed. So avoid to breathe dust. When use it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#N)cc(c1N)C;
(2)InChI: InChI=1/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3;
(3)InChIKey: NDTNVCCDQAOBSZ-UHFFFAOYAL;
(4)Std. InChI: InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3;
(5)Std. InChIKey: NDTNVCCDQAOBSZ-UHFFFAOYSA-N