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) ]} | {[ 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. : | 886762-08-9 | MDL No. : | MFCD04039242 |
Formula : | C7H5BrF3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FOJWHUFRHXEUBA-UHFFFAOYSA-N |
M.W : | 256.02 | Pubchem ID : | 2779367 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.23 |
TPSA : | 35.25 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) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 4.2 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 2.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.61 |
Solubility : | 0.063 mg/ml ; 0.000246 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.54 |
Solubility : | 0.0739 mg/ml ; 0.000289 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.52 |
Solubility : | 0.077 mg/ml ; 0.000301 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P305+P351+P338-P304+P340-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H332-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
70% | at 0 - 20℃; for 2 h; | 5-bromo-2-(trifluoromethoxy)aniline (1): To a solution of 4-bromo-2-nitro-l- (trifluoromethoxy)benzene (2.0 g, 7.0 mmol) in acetic acid (10.0 mL) was added Fe -powder (1.0 g, 17.9 mmol) at 0-10 °C. The reaction mixture was allowed to stir at room temperature for 2 h. After completion of the reaction, acetic acid was distilled and the residue was diluted with water, basified with saturated sodium bicarbonate solution and extracted with ethyl acetate (2x50 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford 1 (1.2g, 70percent) as a brown gummy solid. 1H NMR (400 MHz, DMSO- d6): δ 5.68 (s, 2H), 6.65-6.66 (dd, J = 2.4 Hz, 6.2 Hz, 1H), 6.95-6.96 (d, J = 2.5 Hz, 1H), 7.01- 7.01 (dd, J = 1.4 Hz, 8.6 Hz, 1H). MS m/z (M+H): 256.3. |
2.5 g | With iron; ammonium chloride In water at 80℃; for 1 h; Inert atmosphere | Step 1: 5-bromo-2-(trifluoromethoxy) aniline 5-bromo-2-(trifluoromethoxy) nitrobenzene (2.86g, 10mmol), iron powder (2.86g) and saturated aqueous ammonium chloride solution (50mL) were added to a 250mL reaction flask. The reaction mixture was heated up to 80 °C under the protection of nitrogen and stirred for 1 hour. After completion of the reaction, the reaction mixture was filtered and concentrated to obtain the title compound (yellow solid, 2.5g, 98percent), which may be used directly for the subsequent reaction. (MS: [M+1] none) |
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86
[ 175278-09-8 ]
4-Bromo-2-(trifluoromethoxy)aniline
Similarity: 0.98
[ 175278-17-8 ]
2-Bromo-4-(trifluoromethoxy)aniline
Similarity: 0.92
[ 887267-47-2 ]
2-Bromo-5-(trifluoromethoxy)aniline
Similarity: 0.92
[ 88149-49-9 ]
2,6-Dibromo-4-(trifluoromethoxy)aniline
Similarity: 0.86