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. : | 651341-68-3 | MDL No. : | MFCD06204924 |
Formula : | C9H8BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FYSROUWCKUYSAP-UHFFFAOYSA-N |
M.W : | 247.06 | Pubchem ID : | 21983528 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.19 |
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) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 3.19 |
Log Po/w (MLOGP) : | 3.38 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.103 mg/ml ; 0.000417 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.165 mg/ml ; 0.000668 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.0238 mg/ml ; 0.0000964 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
87% | for 24 h; Reflux | 2-bromo-4-fluoro benzoic acid (2.37g, 10.82mmol) wasdissolved in ethanol (100 mL). To which was added thionyl chlorine (1.57mL,21.64mmol) and stirred at reflux for 24 hours. After termination of the reaction, the reaction was cooled to room temperature. The reaction wasconcentrated under reduced pressure to remove the solvent. Washed with water and extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, filteredand concentrated. The resulting residue was purified by column chromatographyto produce the title compound (2.29g, 87percent). |
[ 144267-97-0 ]
Ethyl 2-bromo-4,5-difluorobenzoate
Similarity: 0.97
[ 1262396-04-2 ]
Methyl 2-bromo-4-fluoro-6-methylbenzoate
Similarity: 0.95
[ 1263281-14-6 ]
tert-Butyl 2-bromo-5-fluorobenzoate
Similarity: 0.94
[ 474709-71-2 ]
Ethyl 4-bromo-2-fluorobenzoate
Similarity: 0.88
[ 144267-97-0 ]
Ethyl 2-bromo-4,5-difluorobenzoate
Similarity: 0.97
[ 1262396-04-2 ]
Methyl 2-bromo-4-fluoro-6-methylbenzoate
Similarity: 0.95
[ 1263281-14-6 ]
tert-Butyl 2-bromo-5-fluorobenzoate
Similarity: 0.94
[ 474709-71-2 ]
Ethyl 4-bromo-2-fluorobenzoate
Similarity: 0.88
[ 144267-97-0 ]
Ethyl 2-bromo-4,5-difluorobenzoate
Similarity: 0.97
[ 1262396-04-2 ]
Methyl 2-bromo-4-fluoro-6-methylbenzoate
Similarity: 0.95
[ 1263281-14-6 ]
tert-Butyl 2-bromo-5-fluorobenzoate
Similarity: 0.94
[ 474709-71-2 ]
Ethyl 4-bromo-2-fluorobenzoate
Similarity: 0.88
[ 144267-97-0 ]
Ethyl 2-bromo-4,5-difluorobenzoate
Similarity: 0.97
[ 1262396-04-2 ]
Methyl 2-bromo-4-fluoro-6-methylbenzoate
Similarity: 0.95
[ 1263281-14-6 ]
tert-Butyl 2-bromo-5-fluorobenzoate
Similarity: 0.94
[ 1533932-57-8 ]
Methyl 3-bromo-5-fluoro-4-methylbenzoate
Similarity: 0.88
[ 474709-71-2 ]
Ethyl 4-bromo-2-fluorobenzoate
Similarity: 0.88