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[ CAS No. 23915-07-3 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 23915-07-3
Chemical Structure| 23915-07-3
Chemical Structure| 23915-07-3
Structure of 23915-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23915-07-3 ]

CAS No. :23915-07-3 MDL No. :MFCD00011649
Formula : C7H5BrF2 Boiling Point : -
Linear Structure Formula :- InChI Key :IBLMYGXJKQIGSN-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :90297
Synonyms :

Calculated chemistry of [ 23915-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.19
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.134 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.963 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0125 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 23915-07-3 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H314-H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23915-07-3 ]

* 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 [ 23915-07-3 ]
  • Downstream synthetic route of [ 23915-07-3 ]

[ 23915-07-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 23915-07-3 ]
  • [ 81228-09-3 ]
YieldReaction ConditionsOperation in experiment
24% With carbon dioxide; magnesium In tetrahydrofuran (a)
25.7 g of 2,4-difluorobenzyl bromide dissolved in 100 ml of tetrahydrofuran were added dropwise to a stirred suspension of 3.0 g of magnesium turnings in 30 ml of tetrahydrofuran over a period of 0.5 hour.
The mixture was stirred for an additional 10 minutes after completion of the addition and then a steady stream of carbon dioxide was bubbled through the Grignard reagent for 1 hour.
The mixture was evapoerated to dryness and the residue was partitioned between diethyl ether and the dilute hydrochloric acid.
The diethyl ether phase was separated and extracted with 2N sodium hydroxide solution.
The alkaline extract was acidified with concentrated hydrochloric acid and the product was extracted with diethyl ether to give 5.1 g (24percent) of crude 2,4-difluorophenylacetic acid which, without purification, was dissolved in 25 ml of tetrahydrofuran and added dropwise to a stirred suspension of 2.0 g of lithium aluminum hydride in 100 ml of tetrahydrofuran.
Reference: [1] Patent: US4649160, 1987, A,
  • 2
  • [ 56456-47-4 ]
  • [ 23915-07-3 ]
YieldReaction ConditionsOperation in experiment
65% With phosphorus tribromide In diethyl ether at 20℃; for 2 h; To a solution of compound G (450 mg, 3.12 mmol) in Et2O (10 ml) was added PBr3 (0.2 mL, 2.18 mmol) at 0° C., and the mixture was stirred at RT for 2 h. After completion of reaction (by TLC), the reaction mixture was quenched with ice-cold H2O (20 mL) and extracted with EtOAc (2.x.20 mL). The combined organic layers were washed with H2O (40 mL) and brine (40 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure to obtain the crude material. Purification by silica gel column chromatography eluting with 5percent EtOAc/hexanes afforded the bromide I-1 (420 mg, 2.02 mmol, 65percent) as a colorless liquid. 1H NMR (200 MHz, CDCl3): δ 7.43-7.31 (m, 1H), 6.92-6.77 (m, 2H), 4.48 (s, 2H).
Reference: [1] Patent: US2012/329788, 2012, A1, . Location in patent: Page/Page column 26
  • 3
  • [ 50-00-0 ]
  • [ 372-18-9 ]
  • [ 23915-07-3 ]
YieldReaction ConditionsOperation in experiment
85.2% With iron(III) chloride; hydrogen bromide In 1,4-dioxane for 7 h; Reflux In 500ml four-necked flask added250 mL dioxane,45.5 g (1.52 mol)TrioxymethyleneAnd 45 g (0.39 mol) of m-difluorobenzene were added slowly, and while stirring, 300 mL (47 molpercent) of hydrobromic acid was slowly poured into it followed by 32 g (0.20 mol) of ferric chloride and the mixture was slowly heated to reflux. The reaction was dissolved for 7 hours. After completion of the HPLC assay, the reaction mixture was cooled to room temperature,Dioxane was removed under reduced pressure at 45 ° C to obtain a biphasic mixture, which was further extracted with 150 ml of methylene chloride twice and the organic layer was combined, dried over anhydrous sodium sulfate, suction filtered, and the filtrate was concentrated under reduced pressure to give a clear liquid Then, the mixture was distilled under a reduced pressure of -5 ° C to 0 ° C to collect a fraction of 60 ° C / 10 mmHg to obtain 2,4-difluorobenzyl bromide as a colorless transparent liquid with a yield of 85.2percent and a purity of 97.8percent.
Reference: [1] Patent: CN105017026, 2017, B, . Location in patent: Paragraph 0061-0065
  • 4
  • [ 452-76-6 ]
  • [ 23915-07-3 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 43 - 67
  • 5
  • [ 1550-35-2 ]
  • [ 23915-07-3 ]
Reference: [1] Patent: US2012/329788, 2012, A1,
  • 6
  • [ 23915-07-3 ]
  • [ 31105-93-8 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
  • 7
  • [ 23915-07-3 ]
  • [ 333985-60-7 ]
Reference: [1] Patent: US6562978, 2003, B1,
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