Basic Information | Post buying leads | Suppliers |
Name |
5-Chloro-2-methylbenzonitrile |
EINECS | N/A |
CAS No. | 50712-70-4 | Density | 1.19 g/cm3 |
PSA | 23.79000 | LogP | 2.52008 |
Solubility | N/A | Melting Point |
43-45 °C |
Formula | C8H6ClN | Boiling Point | 229 °C at 760 mmHg |
Molecular Weight | 151.595 | Flash Point | 88.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38-36 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
4-Chloro-2-cyanotoluene;5-Chloro-2-methylbenzonitrile;5-chloro-2-methyl-benzenecarbonitrile; |
The CAS register number of 5-Chloro-2-methylbenzonitrile is 50712-70-4. It also can be called as 5-chloro-2-methyl-benzenecarbonitrile and the IUPAC name about this chemical is 5-chloro-2-methylbenzonitrile. The molecular formula about this chemical is C8H6ClN and the molecular weight is 151.59. It belongs to the following product categories which include Aromatic Nitriles; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds and so on.
Physical properties about 5-Chloro-2-methylbenzonitrile are: (1)ACD/LogP: 2.81; (2)ACD/LogD (pH 5.5): 2.81; (3)ACD/LogD (pH 7.4): 2.81; (4)ACD/BCF (pH 5.5): 80.48; (5)ACD/BCF (pH 7.4): 80.48; (6)ACD/KOC (pH 5.5): 804.82; (7)ACD/KOC (pH 7.4): 804.82; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.553; (11)Molar Refractivity: 40.77 cm3; (12)Molar Volume: 127.3 cm3; (13)Polarizability: 16.16x10-24cm3; (14)Surface Tension: 44.2 dyne/cm; (15)Density: 1.19 g/cm3; (16)Flash Point: 88.9 °C; (17)Enthalpy of Vaporization: 46.56 kJ/mol; (18)Boiling Point: 229 °C at 760 mmHg; (19)Vapour Pressure: 0.0713 mmHg at 25 °C.
Uses of 5-Chloro-2-methylbenzonitrile: it can be used to produce 7-chloro-3-pyridin-2-yl-isoquinolin-1-ylamine with pyridine-2-carbonitrile. This reaction will need reagent of KH2 and solvent of liquid ammonia, tetrahydrofuran. The reaction time is 16 hours with reaction temperature of -33 °C. The yield is about 30%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, 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(cc1)C
(2)InChI: InChI=1/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(3)InChIKey: HFBZPKYQUFLCEL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(5)Std. InChIKey: HFBZPKYQUFLCEL-UHFFFAOYSA-N