3-FLUORO-6-NITRO-O-XYLENE
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3-FLUORO-6-NITRO-O-XYLENE
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CAS No:
1736-87-4
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Formula:
C8H8FNO2
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Chemical Name:
3-FLUORO-6-NITRO-O-XYLENE
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Synonyms:
1-FLUORO-2,3-DIMETHYL-4-NITROBENZENE;3-FLUORO-6-NITRO-1,2-DIMETHYLBENZENE;3-FLUORO-6-NITRO-O-XYLENE;2,3-Dimethyl-4-fluoronitrobenzene;3-Fluoro-6-nitro-o-xylene, 2,3-Dimethyl-1-fluoro-4-nitrobenzene;4-fluoro-2,3-dimethyl nitrobenzene;Benzene,1-fluoro-2,3-diMethyl-4-nitro-;3-Fluoro-1,2-diMethyl-6-nitrobenzene, 98%
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CAS No:
Characteristics
45.8
2.6
1.225±0.06 g/cm3(Predicted)
39-42℃
110°C/14mmHg(lit.)
>110°(230°F)
1.527
Room temperature.
0.0346mmHg at 25°C
Safety Information
6.1
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501
H302
|Danger|H302+H312+H332 (14.29%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-FLUORO-6-NITRO-O-XYLENE Use and Manufacturing
2- (2, 3-D6hyl-4-nitro-phenylamino} 2-methyl-propan-1-ol Fuming nitric acid (1.4 g, 20.3 mmol) was cooled to 0°C and acetic anhydride (2.89 g, 28.4 mmol) was added. This solution was added to a cold (0°C) solution of 3-fluoro-1, 2- dimethylbenzene (1.0 g, 8.1 mmol) in acetic anhydride (4 ml) over 10 min. The reaction mixture was stirred for 25 min, poured slowly over ice and the water solution extracted with EtOAc (x 3). The collected organic phase was washed with diluted saturated aqueous solution of NaHCO3 followed by brine before evaporation to dryness. The residue was flash purified on a silica gel column using hexane as a mobile phase to give 2, 3-dimethyl-4-fluoro-1-nitro-benzene 0.74 g (54percent) as a yellow oil which crystallised upon standing. The fluoride (0.576 g, 3. 4 mmol) was mixed with 2-amino-2-methylpropanol (0.61 g, 6.8 mmol) in a tube, and the tube was sealed before immersing it into an oil bath and heating at 160°C for 5 days. TLC (Hexane) showed remaining starting material. The reaction mixture was cooled and diluted with EtOAc before purification by flash silica gel chromatography (dry application; 6: 4 hexane and EtOAc) to give 0.34 g (59percent recovery) of the starting material 2, 3-dimethyl-4-fluoro-1-nitro-benzene and 0.20 g (61percent based on recovered starting material) of the 2- (2, 3-dimethyl-4-nitro-phenylamino)-2-methyl- propan-1-ol.
Computed Properties
Molecular Weight:169.15
XLogP3:2.6
Hydrogen Bond Acceptor Count:3
Exact Mass:169.05390666
Monoisotopic Mass:169.05390666
Topological Polar Surface Area:45.8
Heavy Atom Count:12
Complexity:180
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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