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[ CAS No. 45767-66-6 ] {[proInfo.proName]}

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Chemical Structure| 45767-66-6
Chemical Structure| 45767-66-6
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Product Details of [ 45767-66-6 ]

CAS No. :45767-66-6 MDL No. :MFCD00236025
Formula : C7H5BrClF Boiling Point : -
Linear Structure Formula :- InChI Key :GAUUDQVOPUKGJD-UHFFFAOYSA-N
M.W : 223.47 Pubchem ID :2725062
Synonyms :

Calculated chemistry of [ 45767-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.25
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0368 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.161 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0062 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 45767-66-6 ]

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#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 45767-66-6 ]

* 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 [ 45767-66-6 ]
  • Downstream synthetic route of [ 45767-66-6 ]

[ 45767-66-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 45767-66-6 ]
  • [ 84194-36-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 4, p. 526 - 532
  • 2
  • [ 452-73-3 ]
  • [ 45767-66-6 ]
YieldReaction ConditionsOperation in experiment
88% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 3 h; Heating / reflux A mixture of 77.6 g (0.54 mol) of 2-chloro-4-fluorotoluene, 95.6 g(0.54 mol) of N-bromosuccinimide, 1 g of benzoyl peroxide, and 1000 ml of carbon tetrachloride were refluxed for 3 h. The resulting mixture was cooled to room temperature and then filtered through a glass frit (G3). The precipitate was additionally washed with 3 x 100 ml of carbon tetrachloride. The combined filtrate was evaporated to dryness. Fractional distillation of the residue gave pure title product, bp 97-99°C/10 mm Hg. Yield 106 g (88percent).Anal. calc. for C7H5BrClF: C, 37.62 H, 2.26 Found: C, 37.79; H, 2.34.1H NMR (CDCl3): δ 7.41 (dd, J=8.4 Hz, J=6.0 Hz, IH, 6-H), 7.13 (dd, J=8.4 Hz, J=2.6 Hz, IH, 3-H), 6.97 (dt, J=8.4 Hz, J=2.6 Hz, IH, 5-H), 4.55 (s, 2H, CH2).
88% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane 1-(Bromomethyl)-2-chloro-4-fluorobenzene
A mixture of 77.6 g (0.54 mol) of 2-chloro-4-fluorotoluene, 95.6 g (0.54 mol) of N-bromosuccinimide, 1 g of benzoyl peroxide, and 1000 ml of carbon tetrachloride were refluxed for 3 h.
The resulting mixture was cooled to room temperature and then filtered through a glass frit (G3).
The precipitate was additionally washed with 3*100 ml of carbon tetrachloride.
The combined filtrate was evaporated to dryness.
Fractional distillation of the residue gave pure title product, bp 97-99° C./10 mm Hg. Yield 106 g (88percent).
Anal. calc. for C7H5BrClF: C, 37.62 H, 2.26 Found: C, 37.79; H, 2.34. 1H NMR (CDCl3): δ 7.41 (dd, J=8.4 Hz, J=6.0 Hz, 1H, 6-H), 7.13 (dd, J=8.4 Hz, J=2.6 Hz, 1H, 3-H), 6.97 (dt, J=8.4 Hz, J=2.6 Hz, 1H, 5-H), 4.55 (s, 2H, CH2).
Reference: [1] Patent: WO2007/70041, 2007, A1, . Location in patent: Page/Page column 115
[2] Journal of Organic Chemistry, 1983, vol. 48, # 4, p. 526 - 532
[3] Patent: US2007/135595, 2007, A1,
  • 3
  • [ 452-73-3 ]
  • [ 7440-33-7 ]
  • [ 45767-66-6 ]
YieldReaction ConditionsOperation in experiment
80% With bromine In tetrachloromethane EXAMPLE 1
Preparation of 2-chloro-4-fluorobenzyl bromide
A solution of bromine (7.10 ml) in carbon tetrachloride (70 ml) was added slowly over a period of 3 hours to a solution of 2-chloro-4-fluorotoluene (20.0 g) in carbon tetrachloride (80 ml) maintained at the reflux temperature and irradiated by light from a tungsten lamp (200 watt).
After the addition was completed the mixture was heated at the reflux temperature with irradiation until the colour had been discharged (ca.1 hour).
The solvent was then removed by evaporation under reduced pressure and the residual oil distilled to yield 2-chloro-4-fluorobenzyl bromide (80percent pure, 18.0 g) b.p. 110°-120° C./15 mm Hg.
Reference: [1] Patent: US4567199, 1986, A,
  • 4
  • [ 112108-75-5 ]
  • [ 452-73-3 ]
  • [ 45767-66-6 ]
Reference: [1] Patent: US4846882, 1989, A,
  • 5
  • [ 875795-92-9 ]
  • [ 45767-66-6 ]
  • [ 875787-07-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 22, p. 7161 - 7168
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