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CAS No. : | 50907-57-8 | MDL No. : | MFCD00086565 |
Formula : | C7H6ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NXNWDPRVHZOPBJ-UHFFFAOYSA-N |
M.W : | 187.58 | Pubchem ID : | 4677571 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.4 |
TPSA : | 66.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.08 |
Log Po/w (XLOGP3) : | 1.84 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 0.17 |
Consensus Log Po/w : | 1.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.746 mg/ml ; 0.00398 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.85 |
Solubility : | 0.266 mg/ml ; 0.00142 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 1.11 mg/ml ; 0.00594 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With water; nitric acid In 1,2-dichloro-benzene at 100 - 140℃; for 8.66667 h; | The organic phase from example 2 was heated to 100° C., and 1,2-dichlorobenzene was distilled off at 15 mbar over 2 hours to a residual content of 4percent by weight.400 mol percent (based on 2-chloro-6-nitrotoluene used) of 65percent strength by weight nitric acid were initially introduced into an autoclave and heated to 140° C. The benzyl alcohol, largely freed from the solvent, was metered in uniformly over the course of 8.5 hours. During this operation, the pressure in the autoclave was kept constant at 10 bar. Escaping nitric acid and 1,2-dichlorobenzene was not replaced. After the total amount of benzyl alcohol had been pumped in, the mixture was after-stirred for 10 minutes, cooled to 100° C. and decompressed.Aqueous nitric acid was distilled off with a gentle vacuum, and the residue which remained was dissolved with 400 g of 1,2-dichlorobenzene.Analysis of the mixture revealed 1.44 mol percent of unreacted 2-chloro-6-nitrobenzyl alcohol, 0.26 mol percent of 2-chloro-6-nitrobenzaldehyde and 90 mol percent of 2-chloro-6-nitrobenzoic acid.The mixture was cooled to 25° C. over the course of 4 hours. The precipitated 2-chloro-6-nitrobenzoic acid was filtered off and washed with a small amount of cold 1,2-dichlorobenzene. Drying gave pure 2-chloro-6-nitrobenzoic acid in 78percent yield (based on 2-chloro-6-nitrotoluene used). |
60% | With water; nitric acid In 1,2-dichloro-benzene at 140℃; for 6 h; | The organic phase from example 2 was heated to 140° C. and, over the course of 4 hours, 220 mol percent (based on 2-chloro-6-nitrotoluene used) of 65percent strength by weight nitric acid were added, and the mixture was after-stirred for 2 hours. During this operation, an approximately 9percent strength by weight aqueous nitric acid distilled off, and nitrous gases escaped. Codistilled 1,2-dichlorobenzene was returned to the batch.Residual nitric acid/water mixture was distilled off and the reaction mixture was cooled to 0° C. over the course of 4 hours. The precipitated 2-chloro-6-nitrobenzoic acid was filtered over and washed with a small amount of cold 1,2-dichlorobenzene.Drying gave pure 2-chloro-6-nitrobenzoic acid in 60percent yield (based on 2-chloro-6-nitrotoluene). |
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