(1S,2S)-1-Amino-2-indanol

C₉H₁₁NOCAS 163061-74-3149.19 g/mol

Open in Covalent MOL file

Alcohol Primary amine

Properties

Molecular formula: C₉H₁₁NO
Molar mass: 149.19 g/mol
Exact mass: 149.0841 Da
Melting point: 144–145 °C
logP: 0.60Crippen estimate
Polar surface area: 46.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

163061-74-3

SMILES

N[C@H]1c2ccccc2C[C@@H]1O

InChIKey

LOPKSXMQWBYUOI-IUCAKERBSA-N

InChI

InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7, 1.6 Hz, 1H), 7.30 (m, J = 7.7, 1.6 Hz, 1H), 7.22 (m, J = 7.7, 1.6 Hz, 1H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 4.79 (m, J = 7.0 Hz, 1H), 4.78 (m, J = 7.0 Hz, 1H), 3.27 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 142.7, 142.6, 127.8, 126.9, 126.5, 125.6, 76.4, 64.9, 38.4.

[M + H]+

[M + H]+ Calcd for C9H12NO 150.0913

[M + Na]+

[M + Na]+ Calcd for C9H11NNaO 172.0733

[M − H]−

[M − H]− Calcd for C9H10NO 148.0768

Elemental analysis

Anal. Calcd for C9H11NO: C, 72.46; H, 7.43; N, 9.39.