Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate

C₁₀H₁₆F₂O₅CAS 95058-92-7254.23 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkyl halide Ester Ether

Properties

Molecular formula: C₁₀H₁₆F₂O₅
Molar mass: 254.23 g/mol
Exact mass: 254.0966 Da
logP: 0.70Crippen estimate
Polar surface area: 65.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

95058-92-7

SMILES

CCOC(=O)C(C(C1COC(O1)(C)C)O)(F)F

InChIKey

OUFRYOWGFSOSEY-UHFFFAOYSA-N

InChI

InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)7(13)6-5-16-9(2,3)17-6/h6-7,13H,4-5H2,1-3H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.48 (td, J = 7.0 Hz, J(H,F) = 9.0 Hz, 1H), 4.46 (q, J = 7.0 Hz, 1H), 4.10 (d, J = 7.0 Hz, 2H), 4.08 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.52 (s, 6H), 1.26 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 157.4 (t, J(C,F) = 42.0 Hz), 121.2, 120.0 (t, J(C,F) = 240.0 Hz), 87.8 (t, J(C,F) = 3.0 Hz), 70.3, 69.7 (t, J(C,F) = 29.0 Hz), 61.1, 28.9, 13.6.

[M + H]+

[M + H]+ Calcd for C10H17F2O5 255.1039

[M + Na]+

[M + Na]+ Calcd for C10H16F2NaO5 277.0858

[M − H]−

[M − H]− Calcd for C10H15F2O5 253.0893

Elemental analysis

Anal. Calcd for C10H16F2O5: C, 47.24; H, 6.34.