(6-Methoxypyridin-3-yl)methanol

C₇H₉NO₂CAS 58584-63-7139.15 g/mol

Open in Covalent MOL file

Alcohol Ether

Properties

Molecular formula: C₇H₉NO₂
Molar mass: 139.15 g/mol
Exact mass: 139.0633 Da
logP: 0.58Crippen estimate
Polar surface area: 42.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58584-63-7

SMILES

COC1=NC=C(C=C1)CO

InChIKey

YKTYUHMWNUVAAM-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-4,9H,5H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.46 (d, J = 1.8 Hz, 1H), 7.52 (dd, J = 7.7, 1.8 Hz, 1H), 6.74 (d, J = 7.7 Hz, 1H), 4.71 (s, 2H), 3.80 (s, 3H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.4, 149.4, 135.5, 128.5, 109.5, 65.5, 56.0.

[M + H]+

[M + H]+ Calcd for C7H10NO2 140.0706

[M + Na]+

[M + Na]+ Calcd for C7H9NNaO2 162.0525

[M − H]−

[M − H]− Calcd for C7H8NO2 138.0561

Elemental analysis

Anal. Calcd for C7H9NO2: C, 60.42; H, 6.52; N, 10.07.