Methyl 3,3-difluorocyclobutanecarboxylate

Name: Methyl 3,3-difluorocyclobutanecarboxylate
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CAS No. 1234616-13-7
Cat. No. CS-0044468
Purity≥96%
MDL No.MFCD17015922

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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Methyl 3,3-difluorocyclobutanecarboxylate|CS-0044468

Structure of 1234616-13-7

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Description

Methyl 3,3-difluorocyclobutanecarboxylate features a strained cyclobutane ring bearing two fluorine atoms at the C3 position, conferring enhanced metabolic stability and lipophilicity. This difluorinated scaffold integrates readily into bioactive molecules, serving as a robust isostere for carbonyl groups or aliphatic chains in medicinal chemistry applications.

Application

Methyl 3,3-difluorocyclobutanecarboxylate serves as a valuable building block in medicinal chemistry, enabling the introduction of a rigid, difluorinated cyclobutane motif into target molecules. Its stability and compatibility with standard synthetic transformations facilitate efficient incorporation into diverse scaffolds. The ester group allows for further functionalization, while the geminal difluoro substitution imparts enhanced metabolic stability and modulates electronic properties—key attributes for optimizing pharmacokinetic profiles in drug discovery campaigns.

General Information

CAS No. 1234616-13-7
Cat. No. CS-0044468
Purity ≥96%
MDL No. MFCD17015922
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₈F₂O₂
Molecular Weight 150.12
Synonym(s) Methyl 3,3-difluoro-cyclobutanecarboxylate
SMILES O=C(C1CC(F)(F)C1)OC

Computational Chemistry Data

TPSA 26.3
LogP 1.2047
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Safety Information

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GHS Pictogram :	GHS No : GHS02,GHS07
Signal Word : Danger	UN#: 1993
Class : 3	Packing Group : Ⅱ
Hazard Statements : H225-H315-H319
Precautionary Statements : P210-P233-P240-P241-P242-P243-P264-P280-P362+P364-P370+P378-P501

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty ring compounds Cyclobutane compounds

Key Words

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Methyl 3,3-difluorocyclobutanecarboxylate

CAS No. 1234616-13-7

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