(6-Methylpyridin-3-yl)methanol

C₇H₉NOCAS 34107-46-5123.15 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₇H₉NO
Molar mass: 123.15 g/mol
Exact mass: 123.0684 Da
logP: 0.88Crippen estimate
Polar surface area: 33.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage95.1% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

34107-46-5

SMILES

CC1=NC=C(C=C1)CO

InChIKey

DJCJOWDAAZEMCI-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO/c1-6-2-3-7(5-9)4-8-6/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 8.44 (d, J = 1.8 Hz, 1H), 7.50 (dd, J = 7.7, 1.8 Hz, 1H), 7.04 (d, J = 7.7 Hz, 1H), 4.71 (s, 2H), 2.55 (s, 3H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.3, 148.3, 134.4, 133.3, 124.6, 65.5, 23.2.

[M + H]+

[M + H]+ Calcd for C7H10NO 124.0757

[M + Na]+

[M + Na]+ Calcd for C7H9NNaO 146.0576

[M − H]−

[M − H]− Calcd for C7H8NO 122.0611

Elemental analysis

Anal. Calcd for C7H9NO: C, 68.27; H, 7.37; N, 11.37.