Home Cart 0 Sign in  
X

[ CAS No. 403-41-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 403-41-8
Chemical Structure| 403-41-8
Chemical Structure| 403-41-8
Structure of 403-41-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 403-41-8 ]

Related Doc. of [ 403-41-8 ]

Alternatived Products of [ 403-41-8 ]

Product Details of [ 403-41-8 ]

CAS No. :403-41-8 MDL No. :MFCD00004515
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :PSDSORRYQPTKSV-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :73946
Synonyms :

Calculated chemistry of [ 403-41-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.33
TPSA : 20.23 Ų

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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.23 mg/ml ; 0.00877 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.74 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.433 mg/ml ; 0.00309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 403-41-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 403-41-8 ]

* 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 [ 403-41-8 ]
  • Downstream synthetic route of [ 403-41-8 ]

[ 403-41-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 403-41-8 ]
  • [ 65130-46-3 ]
YieldReaction ConditionsOperation in experiment
83% With phosphorus tribromide In dichloromethane at 4 - 20℃; for 4 h; 1-(4-fluorophenyl)ethanol (1 equiv., 25 g) was taken up in dichloromethane (150 mL), and PBr3 (0.7 equiv., 12 mL) was added dropwise at 4° C. over a period of 20 min.
The reaction mixture was stirred for 4 h at room temperature, then added to iced water (200 g) and extracted with dichloromethane (3*100 mL).
The combined organic phases were dried over sodium sulphate, concentrated by evaporation in vacuo, and the liquid product (1-bromoethyl)-4-fluorobenzene was obtained (30 g, 83percent yield).
21.3% With phosphorus tribromide In chloroform at 70℃; for 72 h; A solution of 1-(4-fluorophenyl)ethanol (0.455 mL, 3.57 mmol) and phosphoms tribromide (0.673 mL, 7.13 mmol) in CHC13 (10 mL) was heated at 70 °C for 3 d. The reaction mixture was quenched in ice water and diluted in ethyl acetate. The organic layer was separated and washed with water followed by brine, dried over anhydrous sodium sulfate and concentrated in vacuo to get the crudematerial. The cmde product was purified on a silica gel column with Hexanes/CH2C1(2/1) to afford 1-(1-bromoethyl)-4-fluorobenzene (154 mg, 0.758mo1, 21.3 percent) as acolourless oil. ‘H NMR (400 MHz, CHLOROFORM-d) ö 7.49 - 7.40 (m, 2H), 7.09 - 7.00(m, 2H), 5.23 (q, J=7.0 Hz, 1H), 2.06 (d, J=6.8 Hz, 3H).
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 34, p. 10774 - 10777
[2] Patent: US2012/46301, 2012, A1, . Location in patent: Page/Page column 30; 31
[3] Patent: WO2018/148626, 2018, A1, . Location in patent: Page/Page column 152
[4] Tetrahedron, 1977, vol. 33, p. 1581 - 1585
[5] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1984, vol. 23, # 1, p. 60 - 62
[6] Patent: US2004/142940, 2004, A1, . Location in patent: Page/Page column 48
[7] Angewandte Chemie - International Edition, 2016, vol. 55, # 34, p. 9969 - 9973[8] Angew. Chem., 2016, vol. 128, # 34, p. 10123 - 10127,5
[9] Patent: US2010/197725, 2010, A1, . Location in patent: Page/Page column 20
[10] Patent: WO2006/112828, 2006, A1, . Location in patent: Page/Page column 57
  • 2
  • [ 403-41-8 ]
  • [ 403-29-2 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 10, p. 3710 - 3714
  • 3
  • [ 403-41-8 ]
  • [ 403-42-9 ]
  • [ 374898-01-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 39, p. 8313 - 8325
  • 4
  • [ 403-41-8 ]
  • [ 403-42-9 ]
  • [ 374898-01-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 39, p. 8313 - 8325
  • 5
  • [ 403-41-8 ]
  • [ 403-42-9 ]
  • [ 374898-01-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 39, p. 8313 - 8325
  • 6
  • [ 403-41-8 ]
  • [ 374898-01-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 4, p. 1511 - 1513[2] Angew. Chem., 2016, vol. 128, # 4, p. 1533 - 1536,4
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 403-41-8 ]

Fluorinated Building Blocks

Chemical Structure| 365-24-2

[ 365-24-2 ]

Bis(4-fluorophenyl)methanol

Similarity: 0.95

Chemical Structure| 171032-87-4

[ 171032-87-4 ]

(S)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 162427-79-4

[ 162427-79-4 ]

(R)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 52085-92-4

[ 52085-92-4 ]

5-Fluoro-2,3-dihydro-1H-inden-1-ol

Similarity: 0.90

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.86

Aryls

Chemical Structure| 365-24-2

[ 365-24-2 ]

Bis(4-fluorophenyl)methanol

Similarity: 0.95

Chemical Structure| 171032-87-4

[ 171032-87-4 ]

(S)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 162427-79-4

[ 162427-79-4 ]

(R)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 52085-92-4

[ 52085-92-4 ]

5-Fluoro-2,3-dihydro-1H-inden-1-ol

Similarity: 0.90

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.86

Alcohols

Chemical Structure| 365-24-2

[ 365-24-2 ]

Bis(4-fluorophenyl)methanol

Similarity: 0.95

Chemical Structure| 171032-87-4

[ 171032-87-4 ]

(S)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 162427-79-4

[ 162427-79-4 ]

(R)-1-(2-Fluorophenyl)ethanol

Similarity: 0.90

Chemical Structure| 52085-92-4

[ 52085-92-4 ]

5-Fluoro-2,3-dihydro-1H-inden-1-ol

Similarity: 0.90

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.86