chempirical

Benzyl 3,3-difluorocyclobutane-1-carboxylate

C12H12F2O2CAS 935273-86-2226.22 g/mol

Open in Covalent MOL file
FFOO
Alkyl halideEster

Properties

Molecular formula
C12H12F2O2
Molar mass
226.22 g/mol
Exact mass
226.0805 Da
logP
2.78Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
935273-86-2
SMILES
C1C(CC1(F)F)C(=O)OCC2=CC=CC=C2
InChIKey
RRSMHVQRSRIXGF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12F2O2/c13-12(14)6-10(7-12)11(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

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Names and synonyms

1 names
  • Benzyl 3,3-difluorocyclobutanecarboxylate

Work with Benzyl 3,3-difluorocyclobutane-1-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyl 3-oxocyclobutanecarboxylate198995-91-461 % similar Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-857 % similar Benzyl isobutyrate103-28-655 % similar L-Tartaric acid dibenzyl ester622-00-455 % similar Ethyl 3,3-difluorocyclobutane-1-carboxylate681128-38-153 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-351 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-351 % similar Benzyl (2R)-hydroxy(phenyl)acetate97415-09-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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