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CAS No.: | 320-65-0 |
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Name: | 2-FLUOROBENZAL CHLORIDE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H5Cl2F |
Molecular Weight: | 179.021 |
Synonyms: | Toluene, a,a-dichloro-o-fluoro- (7CI,8CI);1-Dichloromethyl-2-fluorobenzene;NSC 60714;o-Fluorobenzal chloride;Benzene, 1-(dichloromethyl)-2-fluoro-;1-(Dichloromethyl)-2-fluorobenzene;Toluene, α,α-dichloro-o-fluoro-; |
EINECS: | 206-279-7 |
Density: | 1.341 g/cm3 |
Boiling Point: | 197.7 °C at 760 mmHg |
Flash Point: | 79.2 °C |
Appearance: | clear light yellow liquid |
Hazard Symbols: | C |
Risk Codes: | 34-20/22 |
Safety: | 45-36/37/39-26 |
PSA: | 0.00000 |
LogP: | 3.30190 |
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The Benzene,1-(dichloromethyl)-2-fluoro-, with the CAS registry number 320-65-0 and EINECS registry number 206-279-7, has the systematic name of 1-(dichloromethyl)-2-fluorobenzene. It is a kind of clear light yellow liquid, and the molecular formula of the chemical is C7H5Cl2F.
The characteristics of Benzene,1-(dichloromethyl)-2-fluoro- are as followings: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.17; (6)ACD/BCF (pH 7.4): 66.17; (7)ACD/KOC (pH 5.5): 699.59; (8)ACD/KOC (pH 7.4): 699.59; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 40.86 cm3; (15)Molar Volume: 133.4 cm3; (16)Polarizability: 16.19×10-24cm3; (17)Surface Tension: 35.9 dyne/cm; (18)Density: 1.341 g/cm3; (19)Flash Point: 79.2 °C; (20)Enthalpy of Vaporization: 41.62 kJ/mol; (21)Boiling Point: 197.7 °C at 760 mmHg; (22)Vapour Pressure: 0.525 mmHg at 25°C.
Preparation of Benzene,1-(dichloromethyl)-2-fluoro-: This chemical can be prepared by 2-fluoro-benzaldehyde. The reaction will need reagent p-TsOH.H2O, and the menstruum toluene. The reaction time is 5 hours with temperature of 60°C, and the yield is about 85%.
You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed, and may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(Cl)c1ccccc1F
(2)InChI: InChI=1/C7H5Cl2F/c8-7(9)5-3-1-2-4-6(5)10/h1-4,7H
(3)InChIKey: XFAFBKQDEPXWCS-UHFFFAOYAW