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[ CAS No. 6294-93-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6294-93-5
Chemical Structure| 6294-93-5
Structure of 6294-93-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6294-93-5 ]

CAS No. :6294-93-5 MDL No. :MFCD00042525
Formula : C7H4ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZLFPIEUWXNRPNM-UHFFFAOYSA-N
M.W : 196.55 Pubchem ID :80520
Synonyms :
Chemical Name :4-Chloro-3-(trifluoromethyl)phenol

Calculated chemistry of [ 6294-93-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.48
TPSA : 20.23 ?2

Pharmacokinetics

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) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 3.8
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0344 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (Ali) : -3.92
Solubility : 0.0237 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0921 mg/ml ; 0.000469 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.24

Safety of [ 6294-93-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6294-93-5 ]

* 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.

  • Downstream synthetic route of [ 6294-93-5 ]

[ 6294-93-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 89634-75-3 ]
  • 4-chloro-3-trifluoromethylphenolate [ No CAS ]
  • [ 6294-93-5 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In dimethyl sulfoxide; EXAMPLE 13 Approximately 20 parts of <strong>[89634-75-3]2-chloro-5-fluorobenzotrifluoride</strong> is reacted with 14 parts of powdered potassium hydroxide (85%) in dimethylsulfoxide solvent at a temperature of about 60-70 C. for 12 to 16 hours to form 4-chloro-3-trifluoromethylphenolate. The reaction mixture is cooled, poured into iced water, and acidified with concentrated hydrochloric acid. The aqueous mixture is then extracted with methylene chloride and the organic layer dried and concentrated to recover 4-chloro-3-trifluoromethylphenol.
  • 2
  • [ 26820-34-8 ]
  • [ 6294-93-5 ]
  • [ 1049706-70-8 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 20℃; for 24.0h; Example P37: Preparation of 2-(4-Chloro-3-trifluoromethyl-phenoxy)-6-methyl-5.nitro- nicotinonitrile:Error. Objects cannot be created from editing field codes.In a 50 ml single-necked round-bottomed flask, 990 mg 4-chloro-3-trifluoromethyl-phenol is dissolved in 5.00 ml of dry dioxane. Afterwards, 1.73 ml of Hnig's base is added under stirring, followed by 1.00 g of <strong>[26820-34-8]2-chloro-6-methyl-5-nitro-nicotinonitrile</strong> and stirring continued at an ambient temperature for 24 hours (dark violet suspension). Afterwards, the mixture is filtered through a pad of silica gel on a sintered glass filter disk, followed by washing with dichloromethane. The combined organic phases are concentrated in vacuo to give 2.32 g of a dark violet gum. After purification by chromatography [silica gel cartridge (50 g, 150 ml), eluent: hexanes/ ethyl acetate 4:1 (v:v)], 1.53 g of the title compound are obtained in the form of a orange solid (MP: 110-1 110C).1H NMR (400MHz, CDCI3): delta 2.77 (s, 3H), 7.34 (dd, 1 H), 7.60 (m, 2H), 8.72 (s, 1 H). LC: UV Detection: 220 nm; R1 = 2.08 min. <n="90"/>TLC: Plates: Merck DC-Plates, silica gel F254, saturated atmosphere in developing tank, UV detection, eluent: heptane/ ethyl acetate 2:1 (v:v); Rf of title compound = 0.54, Rf of starting material = 0.52.
  • 3
  • [ 1354961-13-9 ]
  • [ 6294-93-5 ]
  • [ 1354961-11-7 ]
YieldReaction ConditionsOperation in experiment
72% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 18h; To a stirred solution of <strong>[1354961-13-9]tert-butyl 5-chloro-2,4-difluorobenzoate</strong> (Preparation 51, 200 mg, 0.80 mmol) in DMSO (4 mL) was added K2CO3 (333 mg, 2.41 mmol) followed by 4-chloro-3-(trifluoromethyl)phenol (190 mg, 0.97 mmol) and the reaction stirred at room temperature for 18 h. Water (10 mL) and EtOAc (15 mL) were added and the layers separated. The aqueous layer was extracted with EtOAc (15 mL). The combined organic extracts were washed with brine (15 mL), dried (MgSO4) filtered and the solvent removed under reduced pressure to give the title compound (245 mg, 72%) as a solid.1H NMR (CDCl3, 400 MHz): δ 1.58 (9H, s), 6.66 (1H, d), 7.14 (1H, dd), 7.36 (1H, d), 7.54 (1H, d) and 8.00 (1H, d).
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