Glucosyl fluoride

C₆H₁₁FO₅CAS 2106-10-7182.15 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ether

Properties

Molecular formula: C₆H₁₁FO₅
Molar mass: 182.15 g/mol
Exact mass: 182.0591 Da
logP: -2.24Crippen estimate
Polar surface area: 90.2 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 1
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed97.4% of notifiers
H311 Toxic in contact with skin97.4% of notifiers
H315 Causes skin irritation97.4% of notifiers
H319 Causes serious eye irritation97.4% of notifiers
H331 Toxic if inhaled97.4% of notifiers
H335 May cause respiratory irritation97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2106-10-7

SMILES

C([C@@H]1[C@H]([C@@H]([C@H](C(O1)F)O)O)O)O

InChIKey

ATMYEINZLWEOQU-GASJEMHNSA-N

InChI

InChI=1S/C6H11FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.24 (dd, J = 7.0 Hz, J(H,F) = 47.0 Hz, 1H), 4.85 (dt, J = 7.0 Hz, J(H,F) = 21.0 Hz, 1H), 4.72 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.7 (d, J(C,F) = 168.0 Hz), 85.7 (d, J(C,F) = 5.0 Hz), 79.1 (d, J(C,F) = 20.0 Hz), 78.6, 77.6 (d, J(C,F) = 5.0 Hz), 62.5.

[M + H]+

[M + H]+ Calcd for C6H12FO5 183.0663

[M + Na]+

[M + Na]+ Calcd for C6H11FNaO5 205.0483

[M − H]−

[M − H]− Calcd for C6H10FO5 181.0518

Elemental analysis

Anal. Calcd for C6H11FO5: C, 39.56; H, 6.09.