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. : | 95383-26-9 | MDL No. : | MFCD15527529 |
Formula : | C8H6BrFO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQXNSLHCYIUEDO-UHFFFAOYSA-N |
M.W : | 249.03 | Pubchem ID : | 18468178 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.55 |
TPSA : | 46.53 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.68 |
Log Po/w (XLOGP3) : | 2.21 |
Log Po/w (WLOGP) : | 2.72 |
Log Po/w (MLOGP) : | 2.48 |
Log Po/w (SILICOS-IT) : | 2.33 |
Consensus Log Po/w : | 2.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.257 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.82 |
Solubility : | 0.376 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.04 |
Solubility : | 0.229 mg/ml ; 0.00092 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
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 |
---|---|---|
96% | at 10 - 35℃; for 2 h; | ( Step 1 )To a solution of 4-fluoro-2-methoxybenzoic acid (1.70 g) in acetic acid (20 mL) was added bromine (0.56 mL) at room temperature, and the mixture was stirred for 2 hr. Water was added to the reaction mixture, and the precipitate was collected by filtration with water and hexane to give 5-bromo-4-fluoro-2-methoxybenzoic acid (2.38 g, 96percent) as a white powder.1H-NMR (300MHz, CDCl3): δ 4.07 (3H, s) , 6.86 (IH, d, J=9.6Hz), 8.39 (IH, d, J=7.8Hz) |
[ 82702-31-6 ]
Methyl 3-bromo-4-fluorobenzoate
Similarity: 0.86
[ 399-00-8 ]
5-Bromo-4-fluoro-2-hydroxybenzaldehyde
Similarity: 0.84
[ 1009093-60-0 ]
3-Bromo-5-fluoro-2-methoxybenzaldehyde
Similarity: 0.83
[ 23233-33-2 ]
Ethyl 3-bromo-4-fluorobenzoate
Similarity: 0.83
[ 204707-42-6 ]
Methyl 4-fluoro-2-methoxybenzoate
Similarity: 0.83
[ 82702-31-6 ]
Methyl 3-bromo-4-fluorobenzoate
Similarity: 0.86
[ 399-00-8 ]
5-Bromo-4-fluoro-2-hydroxybenzaldehyde
Similarity: 0.84
[ 1009093-60-0 ]
3-Bromo-5-fluoro-2-methoxybenzaldehyde
Similarity: 0.83
[ 23233-33-2 ]
Ethyl 3-bromo-4-fluorobenzoate
Similarity: 0.83
[ 204707-42-6 ]
Methyl 4-fluoro-2-methoxybenzoate
Similarity: 0.83
[ 82702-31-6 ]
Methyl 3-bromo-4-fluorobenzoate
Similarity: 0.86
[ 399-00-8 ]
5-Bromo-4-fluoro-2-hydroxybenzaldehyde
Similarity: 0.84
[ 1009093-60-0 ]
3-Bromo-5-fluoro-2-methoxybenzaldehyde
Similarity: 0.83
[ 23233-33-2 ]
Ethyl 3-bromo-4-fluorobenzoate
Similarity: 0.83
[ 1009093-60-0 ]
3-Bromo-5-fluoro-2-methoxybenzaldehyde
Similarity: 0.83
[ 204707-42-6 ]
Methyl 4-fluoro-2-methoxybenzoate
Similarity: 0.83
[ 394-04-7 ]
5-Fluoro-2-methoxybenzoic acid
Similarity: 0.82
[ 1427415-25-5 ]
Methyl 4-bromo-2-fluoro-6-methoxybenzoate
Similarity: 0.81
[ 394-04-7 ]
5-Fluoro-2-methoxybenzoic acid
Similarity: 0.82
[ 1472104-49-6 ]
4-Bromo-2-fluoro-6-methoxybenzoic acid
Similarity: 0.81
[ 137654-21-8 ]
2-Fluoro-6-methoxybenzoic acid
Similarity: 0.79