C10H9NO3

C10H9NO3 Property

Melting point:

>300 °C(Solv: methanol (67-56-1))

Boiling point:

445.2±45.0 °C(Predicted)

Density 

1.352±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

pka

4.06±0.20(Predicted)

Appearance

White to off-white Solid

InChI

InChI=1S/C10H9NO3/c12-9-4-3-6-1-2-7(10(13)14)5-8(6)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14)

InChIKey

VMHBVINKMWNOED-UHFFFAOYSA-N

SMILES

N1C2=C(C=CC(C(O)=O)=C2)CCC1=O

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P321Specific treatment (see … on this label).

P332+P313IF SKIN irritation occurs: Get medical advice/attention.

P362Take off contaminated clothing and wash before reuse.

C10H9NO3 Chemical Properties,Usage,Production

Synthesis

Under nitrogen protection, 4-(3-ethoxy-3-oxoprop-1-enyl)-3-nitrobenzoic acid (45) (29 g, 0.11 mol) was dissolved in 75 mL of methanol and 10% Pd-C (100 mg) was added. The mixture was subjected to a 50 psi H2 atmosphere for 12 hours of reaction. Upon completion of the reaction, the reaction mixture was filtered through a sintered funnel and the filtrate was concentrated to afford pure 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylic acid (22) as an off-white solid (20.9 g, 96% yield).1H NMR (400 MHz, CDCl3): δ 2.44 (t, J=6.8 Hz, 2H); 2.90 (t, J=6.8 Hz 2H); 7.25 (d, J=7.6Hz, 1H); 7.44 (s, 1H); 7.47 (dd, J=7.6,1.6Hz, 1H); 10.22 (br s, 1H); 12.85 (br s, 1H).13C NMR (75MHz, CDCl3): δ24.8,30.0,115.1,123.5, 127.8,127.9,129.0,139.0,167.5,169.0.

References

[1] Patent: US2008/293736, 2008, A1. Location in patent: Page/Page column 32