Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 94087-40-8 | MDL No. : | MFCD00042206 |
Formula : | C7H3ClFN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CHKLNKWJIDQKFV-UHFFFAOYSA-N |
M.W : | 155.56 | Pubchem ID : | 523100 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.12 |
TPSA : | 23.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.57 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 2.77 |
Log Po/w (MLOGP) : | 2.48 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 2.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.74 |
Solubility : | 0.282 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.481 mg/ml ; 0.00309 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.0673 mg/ml ; 0.000433 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H312+H332 | 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 |
---|---|---|
90% | With potassium fluoride; tetramethlyammonium chloride In sulfolane at 210℃; for 8 h; Inert atmosphere | Take dried 2L flask was refluxed for four devices, under nitrogen, into sulfolane 1200g, 280g of potassium fluoride, tetramethylammonium chloride 50g, 2,3- dichlorobenzonitrile 688g, open stirring slowly raised to 210 reaction was incubated 8h, the control sample, the end of the reaction raw material ≤1percent.The reaction solution was added to a short column distillation, to give 2-fluoro-3-chlorobenzonitrile 560g, content ≥99percent, yield 90percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93.5% | With sulfuric acid; acetic acid In water at 155℃; for 5 h; | 3L bottle take four reflux means of 2-fluoro-3-chlorobenzonitrile 437g, water 500g, concentrated sulfuric acid, 1248g, acetic acid 21g, slowly warmed to reflux and reflux temperature of about 155 , heat the reaction 5h, the control sample, the raw material ≤1percent, the reaction was stopped, cooled to 50 , dropping water 750g, stirred for 1h and then cooled to 10 , filtration, the filter cake with the amount of water rinsed, drained, dried was 458.5g, content ≥99percent, yield 93.5percent. |
[ 146780-26-9 ]
5-Chloro-2,4-difluorobenzonitrile
Similarity: 0.96
[ 887267-38-1 ]
3-Chloro-2,4-difluorobenzonitrile
Similarity: 0.94
[ 146780-26-9 ]
5-Chloro-2,4-difluorobenzonitrile
Similarity: 0.96
[ 887267-38-1 ]
3-Chloro-2,4-difluorobenzonitrile
Similarity: 0.94
[ 146780-26-9 ]
5-Chloro-2,4-difluorobenzonitrile
Similarity: 0.96
[ 887267-38-1 ]
3-Chloro-2,4-difluorobenzonitrile
Similarity: 0.94
[ 146780-26-9 ]
5-Chloro-2,4-difluorobenzonitrile
Similarity: 0.96
[ 887267-38-1 ]
3-Chloro-2,4-difluorobenzonitrile
Similarity: 0.94