(6-Bromo-pyridin-3-yl)-methanol

C₆H₆BrNOCAS 122306-01-8188.02 g/mol

Open in Covalent MOL file

Alcohol Aryl halide

Properties

Molecular formula: C₆H₆BrNO
Molar mass: 188.02 g/mol
Exact mass: 186.9633 Da
logP: 1.34Crippen estimate
Polar surface area: 33.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

122306-01-8

SMILES

C1=CC(=NC=C1CO)Br

InChIKey

QPPDKOIDAYZUHN-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BrNO/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.47 (d, J = 1.8 Hz, 1H), 7.53 (dd, J = 7.7, 1.8 Hz, 1H), 7.40 (d, J = 7.7 Hz, 1H), 4.71 (s, 2H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 150.6, 143.6, 136.7, 135.2, 127.3, 65.5.

[M + H]+

[M + H]+ Calcd for C6H7BrNO 187.9706

[M + Na]+

[M + Na]+ Calcd for C6H6BrNNaO 209.9525

[M − H]−

[M − H]− Calcd for C6H5BrNO 185.9560

Elemental analysis

Anal. Calcd for C6H6BrNO: C, 38.33; H, 3.22; N, 7.45.