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. : | 7499-08-3 | MDL No. : | MFCD00053312 |
Formula : | C8H7ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HXGHMCLCSPQMOR-UHFFFAOYSA-N |
M.W : | 170.59 | Pubchem ID : | 82010 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.38 |
TPSA : | 37.3 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) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 2.52 |
Log Po/w (SILICOS-IT) : | 2.31 |
Consensus Log Po/w : | 2.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.77 |
Solubility : | 0.288 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.87 |
Solubility : | 0.232 mg/ml ; 0.00136 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.29 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
60% | at 100 - 105℃; for 1 h; Autoclave | 280 g of 3-chloro-o-xylene (2 mol), 28 g of acetic acid and 0.28 g ofcobalt-manganese bromide composite catalystwere added to a 500 ml autoclave(the catalyst included 0.136 g of cobalt acetate tetrahydrate, 0.105 g of manganese acetate tetrahydrate and0.039g ofpotassium bromide) , Stirring, heating to 100 ~ 105 .Slowly through the oxygen so that the pressure inside the kettle to0.1Mpa, oxygen into the way intermittent oxygen, the control of the internal temperature of 100 ~ 105 , about 1h pass.The concentrate wascooledto -0.095Mpa and the solvent was distilled off (the distillate was mainly acetic acid and can be recovered). The concentrate wascooled, filtered and dried to obtain 203.8 g of 2-methyl-3-chlorobenzoic acid, 98.5percent purity,60percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sulfuric acid; Iodine monochloride; periodic acid In water; acetic acid at 90℃; for 5.66667 h; | Suspended in a 100 mL three-necked flask equipped with a reflux condenser were 25 mL of 30 weight percent sulfuric acid and 1.36 g (10 mmol) of 2-methylbenzoic acid, and 2.4 g (15 mmol) of iodine monochloride dissolved in 5 g of acetic acid was dropwise added thereto in 40 minutes. Reaction was carried out at 90°C for 5 hours, and the reaction mixture was poured into 90 mL of water. The precipitate was filtered and washed with a sodium sulfite aqueous solution to obtain a crystalline solid (yield: 1.6 g) as the product. This solid was analyzed to find that the product showed the following distribution: [] 2-methylbenzoic acid33 percent5-chloro-2-methylbenzoic acid13 percent3- chloro -2-methylbenzoic acid9 percent5-iodo-2-methylbenzoic acid38 percent3-iodo-2-methylbenzoic acid5 percentothers2 percent The above mixture was purified by recrystallization using acetic acid or isopropyl alcohol to try to isolate 5-iodo-2-methylbenzoic acid. However, a purity of the mixture was scarcely improved, and it was difficult to obtain 5-iodo-2-methylbenzoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sulfuric acid; Iodine monochloride; periodic acid In water; acetic acid at 90℃; for 5.66667 h; | Suspended in a 100 mL three-necked flask equipped with a reflux condenser were 25 mL of 30 weight percent sulfuric acid and 1.36 g (10 mmol) of 2-methylbenzoic acid, and 2.4 g (15 mmol) of iodine monochloride dissolved in 5 g of acetic acid was dropwise added thereto in 40 minutes. Reaction was carried out at 90°C for 5 hours, and the reaction mixture was poured into 90 mL of water. The precipitate was filtered and washed with a sodium sulfite aqueous solution to obtain a crystalline solid (yield: 1.6 g) as the product. This solid was analyzed to find that the product showed the following distribution: [] 2-methylbenzoic acid33 percent5-chloro-2-methylbenzoic acid13 percent3- chloro -2-methylbenzoic acid9 percent5-iodo-2-methylbenzoic acid38 percent3-iodo-2-methylbenzoic acid5 percentothers2 percent The above mixture was purified by recrystallization using acetic acid or isopropyl alcohol to try to isolate 5-iodo-2-methylbenzoic acid. However, a purity of the mixture was scarcely improved, and it was difficult to obtain 5-iodo-2-methylbenzoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sulfuric acid; Iodine monochloride; periodic acid In water; acetic acid at 90℃; for 5.66667 h; | Suspended in a 100 mL three-necked flask equipped with a reflux condenser were 25 mL of 30 weight percent sulfuric acid and 1.36 g (10 mmol) of 2-methylbenzoic acid, and 2.4 g (15 mmol) of iodine monochloride dissolved in 5 g of acetic acid was dropwise added thereto in 40 minutes. Reaction was carried out at 90°C for 5 hours, and the reaction mixture was poured into 90 mL of water. The precipitate was filtered and washed with a sodium sulfite aqueous solution to obtain a crystalline solid (yield: 1.6 g) as the product. This solid was analyzed to find that the product showed the following distribution: [] 2-methylbenzoic acid33 percent5-chloro-2-methylbenzoic acid13 percent3- chloro -2-methylbenzoic acid9 percent5-iodo-2-methylbenzoic acid38 percent3-iodo-2-methylbenzoic acid5 percentothers2 percent The above mixture was purified by recrystallization using acetic acid or isopropyl alcohol to try to isolate 5-iodo-2-methylbenzoic acid. However, a purity of the mixture was scarcely improved, and it was difficult to obtain 5-iodo-2-methylbenzoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | Stage #1: With thionyl chloride In benzeneHeating / reflux Stage #2: With aluminum (III) chloride In 1,1-dichloroethane at 10 - 20℃; Stage #3: With sulfuric acid In water at 85℃; for 1 h; |
Example NINETEEN-4 (Compound 152) Thionyl chloride (10.0 [ML,] 1.5 eq) and 3-chloro-2-methyl-benzoic acid (commercially available from Aldrich) (15.6 g, 91.4 mmol) in benzene was refluxed until no more gas evolution was observed. After cooling to rt the mixture was concentrated. The concentrate was diluted with dichloroethane and added to a solution [OF OF ALCL3] (12.2 g, 1.0 [EQ)] in dichloroethane at [10-20 °C. ETHYLENE WAS] bubbled through the mixture for 4 h. and the mixture was stirred overnight. The mixture was quenched with 4 N [HC1.] The resulting layers were separated and the aqueous layer was extracted with [ET20] (3 x 250 mL). The combined organic extract was washed with [H20] (3 x 150 mL), saturated [NAHC03] (3 x 150 mL), brine (1 [X] 150 mL), dried over MgS04 and concentrated. Concentrated sulfuric acid was added and the mixture was stirred at [85 °C FOR] 1 h. After cooling to rt, the reaction mixture was quenched with ice-water. The mixture was extracted with Et2O (3 x 250 mL) and the combined organic extracts were washed with [H20] (3 x 200 mL), saturated [NAHC03] (3 x 200 mL), brine (1 x 100 mL), dried over MgS04 and concentrated. Pure 6-chloro-7- methyl-l-indanone (11.9 g, 72percent) was obtained after column chromatography using 20 percent EtOAc: hexane as eluant. Use [OF 6-CHLORO-7-METHYL-1-INDANONE] in Method NINETEEN produced 4- (5-chloro-4-methyl-indan-2-yl)-1, 3-dihydro-imidazole-2- thione (Compound 152). [1H] NMR (300 MHz, [MEOH-D4)] 8 7.16 (d, J= 8.5 Hz, 1H), 7.02 (d, J= 8.5 Hz, [1H),] 6.62 (s, 1H), 3.59-3. 52 (m, 1H), 3.31-3. 24 (m, 2H), 3.00-2. 92 (m, 2H), 2.30 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | for 18 h; Heating / reflux | s) 2-Chloro-6-methyl carboxylate benzylbromide To a solution of methyl 3-chloro-2-methylbenzoate (1.30 g, 7.04 mmol) in benzene (20 mL) was added NBS (1.50 g. 8.45 mmol) and benzoyl peroxide (0.20 g, 0.83 mmol). After stirring at reflux for 18 h, the mixture was poured into water, and the resulting mixture was extracted with ethyl acetate (3.x.50 mL). The combined organic extracts were washed with brine and dried (Na2SO4). After removing the solvent under reduced pressure, flash column chromatography (1:1 ether/hexane) of the residue gave 1.87 g (82percent) of the title compound as a dark oil: 1H NMR (250 MHz CDCl3) d 7.72 (d, 1H), 7.55 (d, 1H), 7.21 (t, 1H), 5.09 (s, 2H), 3.92 (s, 3H). |
[ 39652-34-1 ]
3,5-Dichloro-4-methylbenzoic acid
Similarity: 0.94
[ 39652-34-1 ]
3,5-Dichloro-4-methylbenzoic acid
Similarity: 0.94
[ 39652-34-1 ]
3,5-Dichloro-4-methylbenzoic acid
Similarity: 0.94