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. : | 53581-86-5 | MDL No. : | MFCD08703355 |
Formula : | C8H7ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IVBZHFWJBYTRNG-UHFFFAOYSA-N |
M.W : | 170.59 | Pubchem ID : | 13865115 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.33 |
TPSA : | 26.3 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) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 2.57 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.278 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.77 |
Solubility : | 0.289 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.141 mg/ml ; 0.000824 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H312-H315-H319-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 |
---|---|---|
77.5% | at 50℃; for 3 h; | 4-Chloro-2-Fluorobenzaldehyde (300 mg, 1.89 mmol) was diluted with NaOMe (3784 μL, 1.89 mmol) (solution in methanol), heated to 500C and stirred for 3 hours. The reaction was concentrated in half and loaded directly onto a biotage 25 cartridge eluting with 5percent ethyl acetate/hexanes to yield 4-chloro-2-methoxybenzaldehyde (250 mg, 1.47 mmol, 77.5 percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | at 65℃; for 3 h; | General procedure: To a stirred solution of substrate (1 mmol, arylhalide/olefinic halide) in suitable alcohol (MeOH/EtOH, 10 mL), sodiumcarbonate (1.06 g, 2 mol percent) was added and the reaction mixture was refluxed(MeOH = 65 C/EtOH = 78 C) for specified time. On completion, the reactionmixture was filtered, washed with methanol and dried in vacuo. The residuewas taken in ethyl acetate (20 mL) and washed with water. Organic layer wasdried over anhydrous sodium sulfate and evaporated in vacuo. The residuethus obtained was purified through Flash chromatography using ethyl acetate–hexane system. All the compounds were characterized and confirmed bycomparison of their spectral data and physical properties with reportedliterature |
[ 223778-54-9 ]
3-Chloro-2-methoxybenzaldehyde
Similarity: 0.92
[ 2420-26-0 ]
4-Chloro-2-hydroxybenzaldehyde
Similarity: 0.92
[ 164650-68-4 ]
3-Chloro-5-methoxybenzaldehyde
Similarity: 0.90
[ 54439-75-7 ]
2-Chloro-4-methoxybenzaldehyde
Similarity: 0.89
[ 13726-16-4 ]
4-Chloro-3-methoxybenzaldehyde
Similarity: 0.87
[ 223778-54-9 ]
3-Chloro-2-methoxybenzaldehyde
Similarity: 0.92
[ 2420-26-0 ]
4-Chloro-2-hydroxybenzaldehyde
Similarity: 0.92
[ 164650-68-4 ]
3-Chloro-5-methoxybenzaldehyde
Similarity: 0.90
[ 54439-75-7 ]
2-Chloro-4-methoxybenzaldehyde
Similarity: 0.89
[ 13726-16-4 ]
4-Chloro-3-methoxybenzaldehyde
Similarity: 0.87
[ 223778-54-9 ]
3-Chloro-2-methoxybenzaldehyde
Similarity: 0.92
[ 2420-26-0 ]
4-Chloro-2-hydroxybenzaldehyde
Similarity: 0.92
[ 164650-68-4 ]
3-Chloro-5-methoxybenzaldehyde
Similarity: 0.90
[ 54439-75-7 ]
2-Chloro-4-methoxybenzaldehyde
Similarity: 0.89
[ 13726-16-4 ]
4-Chloro-3-methoxybenzaldehyde
Similarity: 0.87
[ 223778-54-9 ]
3-Chloro-2-methoxybenzaldehyde
Similarity: 0.92
[ 164650-68-4 ]
3-Chloro-5-methoxybenzaldehyde
Similarity: 0.90
[ 54439-75-7 ]
2-Chloro-4-methoxybenzaldehyde
Similarity: 0.89
[ 13726-16-4 ]
4-Chloro-3-methoxybenzaldehyde
Similarity: 0.87
[ 7035-09-8 ]
5-Chloro-2-methoxybenzaldehyde
Similarity: 0.87