Cas no 50889-47-9 (Methyl 2,2-difluorohexanoate)

Methyl 2,2-difluorohexanoate is a fluorinated ester compound characterized by its difluoromethyl group at the alpha position of the hexanoate backbone. This structural feature enhances its reactivity and stability, making it a valuable intermediate in organic synthesis, particularly in the preparation of fluorinated pharmaceuticals and agrochemicals. The presence of fluorine atoms improves metabolic stability and lipophilicity, which can be advantageous in drug design. Its ester functionality allows for further derivatization under mild conditions. The compound is typically used in controlled reactions due to its selective reactivity. Proper handling and storage are recommended to maintain its integrity.

Methyl 2,2-difluorohexanoate structure

Product Name:Methyl 2,2-difluorohexanoate

CAS No:50889-47-9

MF:C₇H₁₂F₂O₂

MW:166.165789604187

CID:55893

PubChem ID:10773355

Update Time:2025-10-19

Methyl 2,2-difluorohexanoate Chemical and Physical Properties

Names and Identifiers

- Methyl 2,2-difluorohexanoate
- 2,2-Difluorohexanoic acid methyl ester
- IFDDCHNVOYMLOZ-UHFFFAOYSA-N
- METHYL2,2-DIFLUOROHEXANOATE
- FT-0646274
- AKOS005063327
- J-521883
- MFCD11113321
- AMY37058
- SCHEMBL10970451
- A871433
- DTXSID50444632
- CS-0069502
- 50889-47-9
- G80959
- DB-001393
- MDL： MFCD11113321
- Inchi： 1S/C7H12F2O2/c1-3-4-5-7(8,9)6(10)11-2/h3-5H2,1-2H3
- InChI Key： IFDDCHNVOYMLOZ-UHFFFAOYSA-N
- SMILES： FC(C(=O)OC)(CCCC)F

Computed Properties

Exact Mass: 166.08100
Monoisotopic Mass: 166.08053595g/mol
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Heavy Atom Count: 11
Rotatable Bond Count: 5
Complexity: 134
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count : 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Surface Charge: 0
Tautomer Count: nothing
XLogP3: 2.6
Topological Polar Surface Area: 26.3?2

Experimental Properties

Density: 1.048
Boiling Point: 149 oC
Flash Point: 43 oC
Refractive Index: 1.378
PSA: 26.30000
LogP: 1.98490

Methyl 2,2-difluorohexanoate Pricemore >>

Related Categories	No.	Product Name	Cas No.	Purity	Specification	Price	update time
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Chemenu	CM561422-1g	Methyl 2,2-difluorohexanoate	50889-47-9	95%+	1g	$1125	2024-07-16
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