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CAS No.: | 5527-94-6 |
---|---|
Name: | 3-Fluoro-4-chlorotoluene |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H6ClF |
Molecular Weight: | 144.576 |
Synonyms: | Toluene,4-chloro-3-fluoro- (7CI,8CI); |
Density: | 1.186 g/cm3 |
Boiling Point: | 166.7 °C at 760 mmHg |
Flash Point: | 54.8 °C |
Appearance: | colourless or light yellow liquid |
Hazard Symbols: | Xi, F |
Risk Codes: | 36/37/38-10 |
Safety: | 26-36/37/39-36-16 |
Transport Information: | 3265 |
PSA: | 0.00000 |
LogP: | 2.78750 |
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The 3-Fluoro-4-chlorotoluene is an organic compound with the formula C7H6ClF. The systematic name of this chemical is 1-chloro-2-fluoro-4-methylbenzene. With the CAS registry number 5527-94-6, it is also named as Benzene, 1-chloro-2-fluoro-4-methyl-. The product's categories are Aromatic Halides (substituted); Halogen Toluene; Chlorine Compounds; Fluorine Compounds. It is colourless or light yellow liquid.
The other characteristics of 3-Fluoro-4-chlorotoluene can be summarized as: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 239.99; (6)ACD/BCF (pH 7.4): 239.99; (7)ACD/KOC (pH 5.5): 1759.36; (8)ACD/KOC (pH 7.4): 1759.36; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 35.96 cm3; (15)Molar Volume: 121.8 cm3; (16)Polarizability: 14.25×10-24 cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 54.8 °C; (20)Enthalpy of Vaporization: 38.66 kJ/mol; (21)Boiling Point: 166.7 °C at 760 mmHg; (22)Vapour Pressure: 2.32 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(ccc1Cl)C
2. InChI:InChI=1/C7H6ClF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
3. InChIKey:MHXNHUSVBYUTJL-UHFFFAOYAM