(3-Fluorobenzyl)methylamine

C₈H₁₀FNCAS 90389-84-7139.17 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₈H₁₀FN
Molar mass: 139.17 g/mol
Exact mass: 139.0797 Da
logP: 1.55Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

90389-84-7

SMILES

CNCC1=CC(=CC=C1)F

InChIKey

ZXWCKKSSCIFVBT-UHFFFAOYSA-N

InChI

InChI=1S/C8H10FN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.36 (td, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.16 (dt, J = 7.7, 1.6 Hz, 1H), 7.10 (m, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.10 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 3.71 (s, 2H), 2.43 (s, 3H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 163.5 (d, J(C,F) = 245.0 Hz), 144.1 (d, J(C,F) = 8.0 Hz), 129.3 (d, J(C,F) = 8.0 Hz), 122.5 (d, J(C,F) = 3.2 Hz), 112.7 (d, J(C,F) = 21.0 Hz), 112.3 (d, J(C,F) = 21.0 Hz), 54.2, 35.4.

[M + H]+

[M + H]+ Calcd for C8H11FN 140.0870

[M + Na]+

[M + Na]+ Calcd for C8H10FNNa 162.0689

[M − H]−

[M − H]− Calcd for C8H9FN 138.0725

Elemental analysis

Anal. Calcd for C8H10FN: C, 69.04; H, 7.24; N, 10.06.