Home Cart Sign in  
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+
Chemical Structure| 762-51-6 Chemical Structure| 762-51-6

Structure of 1-Fluoro-2-iodoethane
CAS No.: 762-51-6

Chemical Structure| 762-51-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 762-51-6 ]

CAS No. :762-51-6
Formula : C2H4FI
M.W : 173.96
SMILES Code : ICCF
MDL No. :MFCD00748131
InChI Key :LVYJIIRJQDEGBR-UHFFFAOYSA-N
Pubchem ID :69804

Safety of [ 762-51-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H315-H319
Precautionary Statements:P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
Class:3
UN#:1993
Packing Group:

Computational Chemistry of [ 762-51-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 4
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 24.74
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.5
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.68
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.81
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.03
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.71
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.75

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.91
Solubility 2.14 mg/ml ; 0.0123 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.29
Solubility 8.83 mg/ml ; 0.0508 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.92
Solubility 2.12 mg/ml ; 0.0122 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.17 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

3.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.92

Application In Synthesis of [ 762-51-6 ]

* 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.

  • Downstream synthetic route of [ 762-51-6 ]

[ 762-51-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 762-51-6 ]
  • [ 34113-69-4 ]
  • [ 909855-04-5 ]
YieldReaction ConditionsOperation in experiment
98% With potassium carbonate; In N,N-dimethyl-formamide; at 50℃; for 18h; To a solution of 4-chloro-3-hydroxy-benzoic acid (1.04 g, 6.03 mmol, 1.0 equiv) in anhydrous DMF (12 mL) under Ar was added K2CO3 (2.08 g, 15.07 mmol, 2.5 equiv) and 1-fluoro-2-iodo-ethane (3.67 g, 21.09 mmol, 3.5 equiv) and the mixture stirred at 50 C. for 18 h. The reaction mixture was poured on ice, extracted with ethyl acetate (2×100 mL) and the combined organic phases washed with water (2×100 mL). The organic phase was dried over Na2SO4, concentrated by evaporation under reduced pressure and the crude reaction product purified with column chromatography on silica eluting with hexane/ethyl acetate (1:3) to give 1.57 g (98%) of the title compound.
  • 2
  • [ 762-51-6 ]
  • [ 5932-27-4 ]
  • [ 1198437-43-2 ]
  • [ 1198437-41-0 ]
YieldReaction ConditionsOperation in experiment
Intermediates 72 and 73Ethyl 1-(2-fluoroethyl)-1H-pyrazole-5-carboxylate and ethyl 1-(2-fluoroethyl)-1H- pyrazole-3-carboxylate To a solution of ethyl 1 H-pyrazole-3-carboxylate (0.77g) (available from ABCR) in acetonitrile (30ml) was added cesium carbonate (1.79g) and the mixture stirred for 5min when 1-fluoro-2-iodoethane (0.96g) was added and the mixture stirred at 200C for 18h.The mixture was evaporated and the residue taken up in water (30ml) and DCM (30ml) separated by hydrophobic frit and concentrated to ~5ml, placed on an SPE cartridge (5Og silica) and eluted with a gradient of ethyl acetate in cyclohexane to give the Ethyl 1-(2- fluoroethyl)-1 H-pyrazole-5-carboxylate (0.42g) as a colourless oil.LC/MS R1 2.09 min m/z 186 [MH+]. Method C and ethyl 1-(2-fluoroethyl)-1 H-pyrazole-3-carboxylate (g) as a colourless oilLC/MS R1 1.73 min m/z 186 [MH+]. Method C
  • 3
  • [ 762-51-6 ]
  • [ 189680-06-6 ]
  • 2-bromo-5-(2-fluoroethoxy)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.69 g With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; Step A: 2-bromo-5-(2-fluoroethoxy)benzonitrile. To <strong>[189680-06-6]2-bromo-5-hydroxybenzonitrile</strong> (1.5 g, 7.6 mmol) in DMF (5 mL) was added Cs2CO3 (3.7 g, 11.4 mmol) and 1-iodo-2-fluoroethane (1.23 mL, 15.1 mmol) and the mixture was left to stir at room temperature. Upon completion the reaction mixture was diluted with H2O and the aqueous layer extracted with EtOAc (3*). The combined organics were washed with 5% LiCl solution, brine, dried with MgSO4, filtered and concentrated. Purification via silica gel chromatography (0-30% EtOAc in hexanes) gave the title compound (1.69 g) as a light yellow oil. 1H NMR (500 MHz, Chloroform-d) delta 7.56 (d, J=8.9 Hz, 1H), 7.18 (d, J=3.0 Hz, 1H), 7.05 (dd, J=8.9, 3.0 Hz, 1H), 4.87-4.63 (m, 2H), 4.30-4.14 (m, 2H).
  • 4
  • [ 762-51-6 ]
  • [ 4983-28-2 ]
  • 2-chloro-5-(2-fluoroethoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
62.6% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; To a mixture of 2- chloropyrimidin-5-ol (1 g, 7.6 mmol) and i-fluoro-2-iodoethane (1.73 g, 9.9 mmol) in DMF (2.9 mL) was added 052003 (3.2 g, 9.9 mmol). The mixture was stirred vigorously for 3 h. The reaction mixture was diluted with EtOAc (20 mL) and filtered, and the solid was washed with EtOAc (20 mL). Thefiltrate was washed with water (3x30 mL) and dried (Na2504) and concentrated. Purification (FCC, 5i02, DCM/EtOAc) afforded the title compound as a white solid (847 mg, 62.6percent). MS (ESI): mass calcd. for C5H5CIFN2O, 176.0; m/zfound, i7i.i[M+H].
27% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3h; Step A: 2-chloro-5-(2-fluoroethoxy)pyrimidine. To a vial charged with <strong>[4983-28-2]2-chloropyrimidin-5-ol</strong> (300 mg, 2.23 mmol) and Cs2CO3 (0.97 g, 3.0 mmol), was added 1-fluoro-2-iodoethane (480 mg, 2.76 mmol) in DMF (5 mL). The mixture was stirred vigorously at rt for 3, then diluted with water, extracted with EtOAc, washed with brine. The organic layers were dried and concentrated. The residue was purified on a silica gel chromatography to afford 2-chloro-5-(2-fluoroethoxy)pyrimidine (111 mg, Yield 27percent). MS (ESI): mass calcd. for C5H6ClFN2O, 176.0; m/z found, 177.0 [M+H]+. 1H NMR (400 MHz, d-chloroform) delta 8.31-8.24 (s, 2H), 4.80-4.74 (m, 1H), 4.70-4.64 (m, 1H), 4.31-4.20 (m, 2H).
  • 5
  • [ 762-51-6 ]
  • [ 1025718-84-6 ]
  • 1-bromo-3-(2-fluoroethoxy)-5-(trifluoromethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; To a solution of <strong>[1025718-84-6]3-bromo-5-(trifluoromethyl)phenol</strong> (500 mg, 2.1 mmol) in DMF (3.2 mL) was added potassium carbonate (573 mg, 4.1 mmol).1-fluoro-2-iodoethane was added dropwise at rt. The reaction was stirred overnight. The reaction mixture was diluted with EtOAc (50 mL) and brine (30 mL). The organic layer was collected, dried over Na2SO4 and concentrated. The residue was purified (FCC EtOAc in Hexanes 0% to 50%) to afford colorless oil (380 mg, yield 64%) MS (ESI): mass calcd. for 286.0; m/z found, 287.1 [M+H]+.1H NMR (400 MHz, CDCl3) delta 7.43 (d, J = 0.7 Hz, 1H), 7.38- 7.24 (s, 1H), 7.15 (d, J = 0.7 Hz, 1H), 4.92- 4.69 (m, 2H), 4.37- 4.24 (m, 2H).
  • 6
  • [ 762-51-6 ]
  • [ 610-37-7 ]
  • 2-fluoroethyl 5-(2-fluoroethoxy)-2-nitrobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.1 g With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; To a solution of <strong>[610-37-7]5-hydroxy-2-nitrobenzoic acid</strong> in a 100 mL RBF (3.50 g, 19.11 mmol) in DMF (22 mL) was added powered K2C03(5.28 g, 38.23 mmol). Then 1- fluoro-2-iodoethane (13.9 g, 81.91 mmol, 8.0 mL) was added to the mixture. The reaction mixture was heated at 80 C overnight. Then the reaction was checked by LC-MS. The product doesn't ionize well. There were 3 major peaks, one of which corresponded to the starting acid, another corresponding to the desired product (the largest of the 3) and a third peak presumed to be a monoalkylated intermediate. The mixture was heated at 90 C for 3 d after which LC-MS showed there was one peak which corresponded to the desired product. The mixture was cooled to rt and poured into EtOAc then it was diluted with water. The biphasic mixture was shaken in a sep funnel and the aqueous layer was separated. The aqueous layer was then extracted twice more with EtOAc. The combined organic layers were washed twice with saturated NaCl, dried over sodium sulfate, decanted from the drying agent, and concentrated in vacuo to give 6.10 g, 116%, of a yellow oil.
 

Historical Records