There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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. : | 712-52-7 | MDL No. : | MFCD00204082 |
Formula : | C10H10BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IOZFTNUPLPETKT-UHFFFAOYSA-N |
M.W : | 261.09 | Pubchem ID : | 2779786 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.94 |
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) : | 2.72 |
Log Po/w (XLOGP3) : | 3.07 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 3.13 |
Log Po/w (SILICOS-IT) : | 3.2 |
Consensus Log Po/w : | 3.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.45 |
Solubility : | 0.0935 mg/ml ; 0.000358 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.29 |
Solubility : | 0.134 mg/ml ; 0.000514 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.06 |
Solubility : | 0.0227 mg/ml ; 0.0000869 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.53 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 | UN#: | 3265 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
78% | With N-Bromosuccinimide In tetrachloromethane for 3 h; Heating / reflux | To a solution of ethyl p-fluorophenyl acetate (61.0 g, 333 mmol) in carbon tetrachloride (300 mL) is added N-bromosuccinamide (61 g, 343 mmol) and HBr (4 drops, 48percent) and the resulting mixture is refluxed for 3 hours. Cool the reaction to ambient temperature, filter, and concentrate the filtrate in vacuo to yield the crude α-bromo ester (68 g, 78percent). A solution of the crude α-bromo ester (68.00 g, 260.0 mmol) in DMF (300 mL) is treated with 4-nitroimidazole (35.0 g, 312 mmol) and potassium carbonate (108.0 g, 780.0 mmol). Stir the mixture 18 hours at ambient temperature. Filter the mixture and concentrate the filtrate in vacuo. Dissolve the resulting crude material in ethyl acetate and extract with saturated sodium bicarbonate followed by brine. Dry the organic layer over sodium sulfate, filter, and concentrate in vacuo. The resulting foam is purified by flash chromatography (400 g silica, ethyl acetate/hexanes gradient) to yield the desired product (39.8 g, 52percent) as a light orange oil. 1H NMR (300 MHz, CDCl3)-consistent with structure; Anal. calcd. for C13H12FN3O4; 53.24 C, 4.12 H, 14.33 N; found 53.51 C, 4.07 H, 14.43 N; FDMS (M+) 294. |
[ 71783-54-5 ]
Methyl 2-bromo-2-(4-fluorophenyl)acetate
Similarity: 0.98
[ 587-88-2 ]
Ethyl 2-(4-fluorophenyl)acetate
Similarity: 0.81
[ 587-47-3 ]
Ethyl 2-(3-fluorophenyl)acetate
Similarity: 0.79
[ 34837-84-8 ]
Methyl 2-(4-fluorophenyl)acetate
Similarity: 0.77
[ 7116-38-3 ]
Ethyl 3-(4-fluorophenyl)propanoate
Similarity: 0.76
[ 71783-54-5 ]
Methyl 2-bromo-2-(4-fluorophenyl)acetate
Similarity: 0.98
[ 587-88-2 ]
Ethyl 2-(4-fluorophenyl)acetate
Similarity: 0.81
[ 587-47-3 ]
Ethyl 2-(3-fluorophenyl)acetate
Similarity: 0.79
[ 34837-84-8 ]
Methyl 2-(4-fluorophenyl)acetate
Similarity: 0.77
[ 7116-38-3 ]
Ethyl 3-(4-fluorophenyl)propanoate
Similarity: 0.76
[ 71783-54-5 ]
Methyl 2-bromo-2-(4-fluorophenyl)acetate
Similarity: 0.98
[ 7398-42-7 ]
Methyl 2-(4-(bromomethyl)phenyl)acetate
Similarity: 0.74
[ 193290-19-6 ]
Methyl 2-(4-bromo-2-fluorophenyl)acetate
Similarity: 0.72
[ 5445-25-0 ]
Ethyl 2-bromo-2-(4-chlorophenyl)acetate
Similarity: 0.72
[ 71783-54-5 ]
Methyl 2-bromo-2-(4-fluorophenyl)acetate
Similarity: 0.98
[ 587-88-2 ]
Ethyl 2-(4-fluorophenyl)acetate
Similarity: 0.81
[ 587-47-3 ]
Ethyl 2-(3-fluorophenyl)acetate
Similarity: 0.79
[ 34837-84-8 ]
Methyl 2-(4-fluorophenyl)acetate
Similarity: 0.77
[ 7116-38-3 ]
Ethyl 3-(4-fluorophenyl)propanoate
Similarity: 0.76
[ 71783-54-5 ]
Methyl 2-bromo-2-(4-fluorophenyl)acetate
Similarity: 0.98
[ 7398-42-7 ]
Methyl 2-(4-(bromomethyl)phenyl)acetate
Similarity: 0.74
[ 5445-25-0 ]
Ethyl 2-bromo-2-(4-chlorophenyl)acetate
Similarity: 0.72
[ 24091-92-7 ]
Methyl 2-bromo-2-(4-chlorophenyl)acetate
Similarity: 0.71