3-Chloro-4-(3-fluorobenzyloxy)aniline

C₁₃H₁₁ClFNOCAS 202197-26-0251.69 g/mol

Open in Covalent MOL file

Aryl halide Ether Primary amine

Properties

Molecular formula: C₁₃H₁₁ClFNO
Molar mass: 251.69 g/mol
Exact mass: 251.0513 Da
logP: 3.64Crippen estimate
Polar surface area: 35.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H341 Suspected of causing genetic defectsGerm cell mutagenicity
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 612-266-00-0), via PubChem.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, P501

Identifiers

CAS number

202197-26-0

SMILES

Nc1ccc(OCc2cccc(F)c2)c(Cl)c1

InChIKey

AYPFEYDGZDPAPE-UHFFFAOYSA-N

InChI

InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (td, J = 7.7 Hz, J(H,F) = 5.5 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), 6.61 (d, J = 7.7 Hz, 1H), 6.55 (d, J = 1.6 Hz, 1H), 6.43 (dd, J = 7.7, 1.6 Hz, 1H), 5.09 (s, 2H), 3.60 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 163.6 (d, J(C,F) = 245.0 Hz), 150.0, 141.7 (d, J(C,F) = 8.0 Hz), 139.9, 129.4 (d, J(C,F) = 8.0 Hz), 122.4 (d, J(C,F) = 3.2 Hz), 121.2, 116.2, 115.8, 114.0, 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 C13H12ClFNO 252.0586

[M + Na]+

[M + Na]+ Calcd for C13H11ClFNNaO 274.0405

[M − H]−

[M − H]− Calcd for C13H10ClFNO 250.0440

Elemental analysis

Anal. Calcd for C13H11ClFNO: C, 62.04; H, 4.41; N, 5.57.