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| CAS No.: | 53312-77-9 |
|---|---|
| Name: | 2-AMINO-3-CHLOROBENZONITRILE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H5ClN2 |
| Molecular Weight: | 152.583 |
| Synonyms: | 2-AMINO-3-CHLOROBENZONITRILE;3-CHLOROANTHRANILONITRILE;Benzonitrile, 2-amino-3-chloro-;2- aMino-3-chloro benzoylnitrile |
| Density: | 1.33 g/cm3 |
| Melting Point: | 94-96℃ |
| Boiling Point: | 266.935 °C at 760 mmHg |
| Flash Point: | 115.239 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 49.81000 |
| LogP: | 2.37508 |
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Specification
This chemical has the systematic name 2-Amino-3-chlorobenzonitrile. With the CAS registry number 53312-77-9, it is also known as benzonitrile, 2-amino-3-chloro-. Its molecular formula is C7H5ClN2 and its molecular weight is 152.58. Additionally, its product categories are Aromatic Nitriles; Nitrile.
Other characteristics of the 2-Amino-3-chlorobenzonitrile can be summarised as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 45; (6)ACD/BCF (pH 7.4): 45; (7)ACD/KOC (pH 5.5): 530; (8)ACD/KOC (pH 7.4): 530; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.81 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 39.765 cm3; (15)Molar Volume: 114.719 cm3; (16)Polarizability: 15.764×10-24cm3; (17)Surface Tension: 59.124 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 115.239 °C; (20)Enthalpy of Vaporization: 50.494 kJ/mol; (21)Boiling Point: 266.935 °C at 760 mmHg; (22)Vapour Pressure: 0.008 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Nc1c(C#N)cccc1Cl
2.InChI: InChI=1/C7H5ClN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
3.InChIKey: FAHVRFGAGJMXHW-UHFFFAOYAL