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. : | 660432-43-9 | MDL No. : | MFCD11110168 |
Formula : | C7H6FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XYGZVFTWIGGORD-UHFFFAOYSA-N |
M.W : | 171.13 | Pubchem ID : | 17981733 |
Synonyms : |
|
Num. heavy atoms : | 12 |
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 : | 41.35 |
TPSA : | 66.05 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.33 |
Log Po/w (XLOGP3) : | 0.97 |
Log Po/w (WLOGP) : | 1.49 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | -0.05 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.75 |
Solubility : | 3.04 mg/ml ; 0.0178 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.94 |
Solubility : | 1.94 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 2.25 mg/ml ; 0.0131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
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 |
---|---|---|
30% | With manganese(IV) oxide In dichloromethane at 20℃; | Add borane-tetrahydrofuran complex (16.21 [ML,] [1] M) to a mixture of 2-fluoro-4- nitro-benzoic acid (1.2 g) and tetrahydrofuran (10 [ML)] at [0°C.] Heat at [80°C] for 3 hours. Cool at room temperature and add 1 N aqueous hydrochloric acid (20 mL) and extract with ethyl acetate. Wash with saturated aqueous sodium bicarbonate and dry the remaining organic phase over sodium sulfate and concentrate under reduced pressure to provide (0.91 g, 83percent) of an oil. Add (2-fluoro-4-nitro-phenyl) -methanol (0.91 g) to a mixture of dioxide manganese (1.1 g) in 20 ml of dichloromethane. Stir at room temperature overnight and filter over [CELITECOMMAT;. ] Concentrate under reduced pressure to provide (0.27 g, 30percent) of the title compound as an oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sodium tetrahydroborate In methanol at 20℃; for 0.25 h; | To a solution of 2-fluoro-4-nitrobenzaldehyde (1.0 g, 5.92 mmol) in CH3OH (10 mL),NaBH4 (814 mg, 22 mmol) was added.After stirring at room temperature for 15 minutes, the mixture was concentrated.The residue was partitioned between EA (100 mL) and saturated brine (100 mL). The combined organic phases were washed with saturated brine (100 mL x 2) and dried over Na2SO4.Concentrate to give a red solid (2-fluoro-4-nitrophenyl)methanol (1.0 g, 99percent). |
1 g | With sodium tetrahydroborate In methanol at 20℃; for 0.25 h; | [0482] To a solution of 2-fluoro-4-nitrobenzaldehyde (1.0 g, 5.92 mmol) in CH30H (10 mL)was added NaBH4 (814 mg, 22 mmol). After stirring at RT for 15 min, the mixture wasconcentrated. The residue was partitioned between 100 mL of EA and 100 mL of brine. Thecombined organic layers were washed with brine (100 mL x 2), dried over Na2S04, andconcentrated to afford 1.0 g of (2-fluoro-4-nitrophenyl) methanol (99percent) as a red solid. MS (ESI)m/e [M+It 172.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | at 23℃; for 4 h; | Step 1 : To a stirred solution of methyl 2-fluoro-4-nitrobenzoate (10.0 g, 49.7 mmol, 1 eq.) in methanol (100 mL) was added sodium borohydride (9.40 g, 248.7 mmol, 5 eq.) at RT and stirred for 4h. The methanol was evaporated and the residue was diluted with ethyl acetate (50 mL x 2) washed with water (50 mL) and brine (50 mL). The ethyl acetate layer was dried over Na2S04, evaporated under vacuum to get (2-fluoro-4-nitrophenyl)methanol (8 g, 94percent, off-white solid; TLC system: EtOAc/PE (3:7), Rf: 0.30). |
94% | at 23℃; for 4 h; | Step 1 : To a stirred solution of methyl 2-fluoro-4-nitrobenzoate (10.0 g, 49.7 mmol, 1 eq.) in methanol (100 mL) was added sodium borohydride (9.40 g, 248.7 mmol, 5 eq.) at RT and stirred for 4h. The methanol was evaporated and the residue was diluted with ethyl acetate (50 mL x 2) washed with water (50 mL) and brine (50 mL). The ethyl acetate layer was dried over Na2SO4, evaporated under vacuum to get (2-fluoro-4-nitrophenyl)methanol (8 g, 94percent, off-white solid; TLC system: EtOAc/PE (3:7), Rf: 0.30). |
[ 63878-73-9 ]
(2-Fluoro-5-nitrophenyl)methanol
Similarity: 0.98
[ 455-88-9 ]
1-Fluoro-2-methyl-4-nitrobenzene
Similarity: 0.88
[ 20274-69-5 ]
4-Fluoro-3-nitrobenzyl alcohol
Similarity: 0.85
[ 170572-48-2 ]
1,3-Difluoro-2-methyl-5-nitrobenzene
Similarity: 0.85
[ 1736-85-2 ]
2-Fluoro-1,3-dimethyl-5-nitrobenzene
Similarity: 0.85
[ 63878-73-9 ]
(2-Fluoro-5-nitrophenyl)methanol
Similarity: 0.98
[ 455-88-9 ]
1-Fluoro-2-methyl-4-nitrobenzene
Similarity: 0.88
[ 20274-69-5 ]
4-Fluoro-3-nitrobenzyl alcohol
Similarity: 0.85
[ 170572-48-2 ]
1,3-Difluoro-2-methyl-5-nitrobenzene
Similarity: 0.85
[ 1736-85-2 ]
2-Fluoro-1,3-dimethyl-5-nitrobenzene
Similarity: 0.85
[ 63878-73-9 ]
(2-Fluoro-5-nitrophenyl)methanol
Similarity: 0.98
[ 20274-69-5 ]
4-Fluoro-3-nitrobenzyl alcohol
Similarity: 0.85
[ 946126-95-0 ]
(2-Fluoro-3-nitrophenyl)methanol
Similarity: 0.83
[ 1613329-94-4 ]
(6-Fluoro-2-methyl-3-nitrophenyl)methanol
Similarity: 0.82
[ 1123172-89-3 ]
(3,5-Difluoro-4-nitrophenyl)methanol
Similarity: 0.78
[ 63878-73-9 ]
(2-Fluoro-5-nitrophenyl)methanol
Similarity: 0.98
[ 455-88-9 ]
1-Fluoro-2-methyl-4-nitrobenzene
Similarity: 0.88
[ 20274-69-5 ]
4-Fluoro-3-nitrobenzyl alcohol
Similarity: 0.85
[ 170572-48-2 ]
1,3-Difluoro-2-methyl-5-nitrobenzene
Similarity: 0.85
[ 1736-85-2 ]
2-Fluoro-1,3-dimethyl-5-nitrobenzene
Similarity: 0.85