4-Bromo-1-trityl-1H-imidazole

C₂₂H₁₇BrN₂CAS 87941-55-7389.30 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₂₂H₁₇BrN₂
Molar mass: 389.30 g/mol
Exact mass: 388.0575 Da
logP: 5.49Crippen estimate
Polar surface area: 17.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

87941-55-7

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)Br

InChIKey

BSQFJBYJUQJNMZ-UHFFFAOYSA-N

InChI

InChI=1S/C22H17BrN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.36 (m, J = 7.7, 1.6 Hz, 3H), 7.36 (m, J = 7.7 Hz, 6H), 7.36 (m, J = 7.7, 1.6 Hz, 6H), 7.31 (s, 1H), 7.05 (s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.2, 140.0, 128.4, 127.0, 126.6, 123.9, 123.5, 89.6.

[M + H]+

[M + H]+ Calcd for C22H18BrN2 389.0648

[M + Na]+

[M + Na]+ Calcd for C22H17BrN2Na 411.0467

[M − H]−

[M − H]− Calcd for C22H16BrN2 387.0502

Elemental analysis

Anal. Calcd for C22H17BrN2: C, 67.88; H, 4.40; N, 7.20.