Home Cart 0 Sign in  
X

[ CAS No. 6140-17-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 6140-17-6
Chemical Structure| 6140-17-6
Chemical Structure| 6140-17-6
Structure of 6140-17-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 6140-17-6 ]

Related Doc. of [ 6140-17-6 ]

Alternatived Products of [ 6140-17-6 ]

Product Details of [ 6140-17-6 ]

CAS No. :6140-17-6 MDL No. :MFCD00075476
Formula : C8H7F3 Boiling Point : -
Linear Structure Formula :- InChI Key :LRLRAYMYEXQKID-UHFFFAOYSA-N
M.W : 160.14 Pubchem ID :80230
Synonyms :

Calculated chemistry of [ 6140-17-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.41
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.0889 mg/ml ; 0.000555 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.165 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0351 mg/ml ; 0.000219 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6140-17-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6140-17-6 ]

* 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 [ 6140-17-6 ]
  • Downstream synthetic route of [ 6140-17-6 ]

[ 6140-17-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6140-17-6 ]
  • [ 402-49-3 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 49, p. 6530 - 6533
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 15, p. 6622 - 6637
[3] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 4, p. 711 - 719[4] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 4, p. 788 - 797
[5] European Journal of Organic Chemistry, 2009, # 36, p. 6328 - 6335
  • 2
  • [ 774197-61-4 ]
  • [ 6140-17-6 ]
  • [ 402-49-3 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 19, p. 3353 - 3356
  • 3
  • [ 6140-17-6 ]
  • [ 65754-26-9 ]
YieldReaction ConditionsOperation in experiment
96% With potassium nitrate In sulfuric acid Referential Example 10
4-Methyl-3-nitrobenzotrifluoride
To a solution of 4-methylbenzotrifluoride (18.6 g, 116 mmol) in concentrated sulfuric acid (120 ml) was added dropwise a solution of potassium nitrate (12.9 g, 128 mmol) in concentrated sulfuric acid (60 ml) at room temperature over 15 minutes.
After stirring for 2 hours at the same temperature, the reaction mixture was poured into ice water, which was extracted with ethyl acetate, dried over anhydrous sodium sulfate, and solvent was distilled off.
The residue obtained was submitted to silica gel column chromatography [hexane-ethyl acetate=8:1] to obtain 22.8 g of title compound as pale yellow liquid.
Yield 96percent.
1H-NMR(CDCl3, δ): 2.69(3H,s), 7.52(1H,d,J=8.3 Hz), 7.76(1H,d,J=8.3 Hz), 8.25 (1H,s).
Reference: [1] Patent: US6562839, 2003, B1,
  • 4
  • [ 6140-17-6 ]
  • [ 7664-93-9 ]
  • [ 65754-26-9 ]
Reference: [1] Patent: US5206257, 1993, A,
  • 5
  • [ 6140-17-6 ]
  • [ 66417-30-9 ]
YieldReaction ConditionsOperation in experiment
59% at 20℃; for 20 h; 4- (Trifluoromethyl) toluene (22b, 9.0g, 56 mmol) was placed in round-bottom flask. Then 20 ml TFA and 5.6 ml H2SO4 (28percent of the amount of TFA) were added. NBS (10. Og, 56 mmol, leq) was added to the reaction mixture in small portions. The reaction was allowed to run at ambient temperature overnight. After 2Oh the reaction was worked up. The reaction mixture was poured out to ice cold water (100ml) and the organic layer (oily residue) was separated from the <n="72"/>water layer by extraction with Et2O. The ether layer was collected, dried over Na2SO4 and the solvent was removed. The pure product (7.86g, 59percent yield) as a slightly yellow oil was collected.Structure determination:RP-HPLC Conditions: HP 1100 HPLC chromatograph, Waters 3.9 x 150 mm NovaPak HR C18 column with guard column, 0.010 mL injection, 1.5 mL/min, 1.500 mL injection loop, 254 nm detection, A = water (0.1percent v/v TFA) and B = MeCN (0.1percent v/v TFA) , gradient 10percent B 1 min, 10-80percent B over 9 min, 80-100percent B over 1 min, 100 percentB 1 min, retention time 11.7 min. 1H NMR (400 MHz, CDCl3): δ 2.45 (s, 3H), 7.34 (d, IH), 7.50 (d, IH) , 7.80 (s, IH) .
Reference: [1] Patent: WO2008/66921, 2008, A2, . Location in patent: Page/Page column 69-70
[2] Journal of Organic Chemistry, 1978, vol. 43, p. 2941 - 2946
  • 6
  • [ 124-38-9 ]
  • [ 939-99-1 ]
  • [ 6140-17-6 ]
  • [ 32857-62-8 ]
Reference: [1] Journal of the Chemical Society - Dalton Transactions, 1996, # 8, p. 1613 - 1618
[2] Journal of the Chemical Society - Dalton Transactions, 1996, # 8, p. 1613 - 1618
Same Skeleton Products
Historical Records