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[ CAS No. 1435-48-9 ] {[proInfo.proName]}

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Chemical Structure| 1435-48-9
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Product Details of [ 1435-48-9 ]

CAS No. :1435-48-9 MDL No. :MFCD00000580
Formula : C6H3Cl2F Boiling Point : -
Linear Structure Formula :- InChI Key :BDJZCCWUSOZUQG-UHFFFAOYSA-N
M.W : 164.99 Pubchem ID :123112
Synonyms :

Calculated chemistry of [ 1435-48-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.42
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0547 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.148 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0208 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1435-48-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P273 UN#:1993
Hazard Statements:H225-H302-H315-H373-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1435-48-9 ]

* 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.

  • Upstream synthesis route of [ 1435-48-9 ]
  • Downstream synthetic route of [ 1435-48-9 ]

[ 1435-48-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 36556-50-0 ]
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Reference: [1] Chemistry Letters, 1987, p. 1589 - 1592
  • 2
  • [ 554-00-7 ]
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YieldReaction ConditionsOperation in experiment
93%
Stage #1: With hydrogenchloride; fluoroboric acid; sodium nitrite In water at 25℃; for 0.00555556 h;
Stage #2: at 190℃; for 0.0166667 h;
General procedure: 14 Typical continuous diazotization procedure: Material A (50 mL of aqueous solution containing amine (100 mmol), fluoroboric acid (120 mmol), hydrochloric acid (180 mmol)), and material B (50 mL of aqueous solution containing sodium nitrite (105 mmol)) were pumped into the T-joint at 4 mL/min, respectively, after a residence time of about 15 s at 25 °C in a reacting tube, the mixture flowed through the outlet and accumulated in the cooling vessel. Vigorous stirring was maintained. The solid was filtered with suction after the slurry was cooled to −5 °C. The solid was washed with methanol and then dried in vacuo to yield the corresponding diazonium tetrafluoroborate. 15 Typical continuous fluorodediazoniation procedure: Slurry of the diazonium tetrafluoroborate prepared as above in 300 mL of cosolvent was introduced into a reacting tube continuously at a flow rate of 4 mL/min. The mixture was maintained for 1 min at setting temperature and then cooled in the tandem tube. The collected liquid was washed with aqueous NaOH and water, nearly colorless liquid was obtained.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 10, p. 1261 - 1263
[2] Medicinal Chemistry Research, 2007, vol. 16, # 5, p. 205 - 212
  • 3
  • [ 350-30-1 ]
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YieldReaction ConditionsOperation in experiment
91.7% at 170 - 180℃; for 8 h; n a 250-ml four-neck flask, 240 g (1.37 mol) of 4-fluoro-3-chloronitrobenzene was charged and the temperature was increased to 170 ° C.Pass the dry chlorine gas, control kettle temperature in 170 ~ 180 ° C, the way of reaction distillation 8h, collecting distillateLiquid, washing, alkaline washing to weakly alkaline, organic phase distillation after distillation and then to be 2,4-dichlorofluorobenzene 207g, 99. 8percent content,The yield was 91.7percent.
Reference: [1] Patent: CN102249881, 2016, B, . Location in patent: Paragraph 0020; 0075-0076
[2] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
  • 4
  • [ 29084-76-2 ]
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YieldReaction ConditionsOperation in experiment
50.1%
Stage #1: at -5℃;
Stage #2: With tetrafluoroboric acid; sodium nitrite In water at 0℃; for 0.0833333 h;
S1, 43.6 g (0.22 mol) of 2,4-dichloroaniline hydrochloride was added to a 500 mL beaker.And stirring with 55 mL of hydrochloric acid (d=1.15), stirring into a slurry, and then cooling to -5 ° C;
S2, preparing a sodium nitrite solution,Sodium nitrite dissolved in 17.0 g (0.24 mol) in 22 mL of warm water.Freeze to 0 ° C for use,Preparation of fluoroboric acid solution, boric acid 13,6g (0.22 mol) was added to 40percent hydrofluoric acid 44g (0.88 mol),Freeze to 0 ° C for use;
S3, adding 130 g of crushed ice to the hydrochloric acid slurry of 2,4-dichloroaniline hydrochloride prepared in the step S1.Pour the sodium nitrite solution prepared in step S2 with vigorous stirring, and stir for 5 minutes.The reactants became substantially clear, rapidly filtered, and the filtrate was cooled to 0 ° C, and then poured into a fluoroboric acid solution prepared in the S2 step to precipitate a large amount of white crystalline fluoroboric acid diazonium salt.Stirring at 0 ° C for 0.5 h, the crystals were filtered off and air-dried to give a crude product 36.5 g;
S4, adding the diazonium fluoroborate prepared in the step S3 to a 100 mL flask for heating, melting, and decomposing,The released BF3 gas is absorbed by 50 ° C water.Maintain a smooth boiling for 0.5h and then wash it.The orange-yellow distillate was distilled under normal pressure, dried over anhydrous calcium chloride, and fractionated, and fractions of 172 to 174 ° C were collected to obtain a colorless transparent liquid of 2,4-dichlorofluorobenzene (18.1 g).
Reference: [1] Patent: CN108821939, 2018, A, . Location in patent: Paragraph 0016-0036
  • 5
  • [ 68716-47-2 ]
  • [ 1435-48-9 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 37, p. 8073 - 8088
  • 6
  • [ 70-34-8 ]
  • [ 1435-48-9 ]
Reference: [1] Khimicheskaya Nauka i Promyshlennost, 1958, vol. 3, p. 404[2] Chem.Abstr., 1958, p. 19987
  • 7
  • [ 367-21-5 ]
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Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
  • 8
  • [ 350-46-9 ]
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Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
  • 9
  • [ 95-50-1 ]
  • [ 1435-48-9 ]
Reference: [1] Patent: CN102249881, 2016, B,
  • 10
  • [ 99-54-7 ]
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Reference: [1] Patent: CN102249881, 2016, B,
  • 11
  • [ 36556-50-0 ]
  • [ 1435-49-0 ]
  • [ 625-98-9 ]
  • [ 348-59-4 ]
  • [ 1435-48-9 ]
Reference: [1] Chemistry Letters, 1987, p. 1589 - 1592
  • 12
  • [ 1435-48-9 ]
  • [ 75-36-5 ]
  • [ 704-10-9 ]
YieldReaction ConditionsOperation in experiment
89.3% at 110℃; In a 10001111 four-necked flask, 2,4-dichlorofluorobenzene was charged15 (^ (0.911111), cooling to 20 ° (: adding aluminum chloride 200. 2g (l.5mol), in the 20 ~ 30 ° CAdd acetyl chloride 78. 5g (l. Omol), 2 ~ 3h plus finished.Slowly heat up to 40 ° C and incubate for 30 min, then slowly heat up to 70 ° C and incubate for 1 ~ 2h, then slowly heat up to 110 ° C, 110 ± 2 ° CHeat 3 ~ 4h, cooling, add 500g 5percent hydrochloric acid, hydrolysis at 80 ~ 90 ° C 2 ~ 3h, after washing to neutral, there areThe phase of the product was recrystallized from the second distillation to obtain 168 g of 2,4-dichloro-5-fluoroacetophenone in an amount of 99.8percent. The yield was 89.3percent
Reference: [1] Patent: CN102249881, 2016, B, . Location in patent: Paragraph 0020; 0082-0083
[2] Tetrahedron Letters, 2009, vol. 50, # 21, p. 2525 - 2528
[3] Patent: WO2010/58421, 2010, A2, . Location in patent: Page/Page column 20-21
[4] Patent: US6967205, 2005, B1, . Location in patent: Page/Page column 25-26
  • 13
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YieldReaction ConditionsOperation in experiment
165 g at 70 - 120℃; for 25 h; To a warm solution of 1,3-dichloro-4-fluorobenzene at 70° C. (175.0 gm), anhydrous aluminum chloride was added in small portion with stirring (260.0 g). Then acetic anhydride was added in small portion with stirring (125 mL) followed by an additional amount of aluminum chloride (159.0 g). The temperature was slowly raised to 120° C. with stirring for 25 hours. The thick reaction mixture was cooled and poured into 400 cc of concentrated hydrochloric acid containing ice. The oil was extracted with methylene chloride, washed with water, dried over anhydrous magnesium sulfate and concentrated to give 165.0 g of oil (2).
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 3078 - 3081[2] Zhurnal Obshchei Khimii, 1962, vol. 32, # 10, p. 3131 - 3134
[3] Patent: US2014/73631, 2014, A1, . Location in patent: Paragraph 0120; 0121
  • 14
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  • [ 704-10-9 ]
Reference: [1] Patent: US4940710, 1990, A,
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