Chromane-2-carboxylic acid

C₁₀H₁₀O₃CAS 51939-71-0178.19 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₁₀O₃
Molar mass: 178.19 g/mol
Exact mass: 178.0630 Da
logP: 1.46Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

51939-71-0

SMILES

C1CC2=CC=CC=C2OC1C(=O)O

InChIKey

SFLFCQJQOIZMHF-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.13 (dd, J = 7.7, 1.6 Hz, 1H), 7.10 (td, J = 7.7, 1.6 Hz, 1H), 6.86 (td, J = 7.7, 1.6 Hz, 1H), 6.82 (dd, J = 7.7, 1.6 Hz, 1H), 5.03 (t, J = 7.0 Hz, 1H), 2.87 (t, J = 7.0 Hz, 2H), 2.25 (q, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.0, 159.2, 129.7, 128.8, 126.6, 120.6, 113.9, 80.6, 25.1, 25.0.

[M + H]+

[M + H]+ Calcd for C10H11O3 179.0703

[M + Na]+

[M + Na]+ Calcd for C10H10NaO3 201.0522

[M − H]−

[M − H]− Calcd for C10H9O3 177.0557

Elemental analysis

Anal. Calcd for C10H10O3: C, 67.41; H, 5.66.