2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene

C₁₃H₉ClFNO₃CAS 443882-99-3281.67 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitro

Properties

Molecular formula: C₁₃H₉ClFNO₃
Molar mass: 281.67 g/mol
Exact mass: 281.0255 Da
logP: 3.97Crippen estimate
Polar surface area: 52.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers
H413 May cause long lasting harmful effects to aquatic life100% of notifiers

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

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

443882-99-3

SMILES

O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1

InChIKey

SFTHVDYRPHJAND-UHFFFAOYSA-N

InChI

InChI=1S/C13H9ClFNO3/c14-12-7-11(16(17)18)4-5-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.25 (d, J = 1.6 Hz, 1H), 8.13 (dd, J = 7.7, 1.6 Hz, 1H), 7.29 (td, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.12 (d, J = 7.7 Hz, 1H), 7.09 (dt, J = 7.7, 1.6 Hz, 1H), 7.03 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.03 (m, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 5.09 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.0, 163.6 (d, J(C,F) = 245.0 Hz), 141.7 (d, J(C,F) = 8.0 Hz), 141.3, 129.4 (d, J(C,F) = 8.0 Hz), 124.3, 122.4 (d, J(C,F) = 3.2 Hz), 122.1, 121.3, 115.9, 113.2 (d, J(C,F) = 21.0 Hz), 112.6 (d, J(C,F) = 21.0 Hz), 74.8.

[M + H]+

[M + H]+ Calcd for C13H10ClFNO3 282.0328

[M + Na]+

[M + Na]+ Calcd for C13H9ClFNNaO3 304.0147

[M − H]−

[M − H]− Calcd for C13H8ClFNO3 280.0182

Elemental analysis

Anal. Calcd for C13H9ClFNO3: C, 55.44; H, 3.22; N, 4.97.