CAS Registry Number: 68043-53-8

Name:

4H-​1-​Benzopyran-​4-​one, 2,​3-​dihydro-​6-​nitro-
4-​Chromanone, 6-​nitro- (6CI); 6-​Nitro-​2,​3-​dihydro-​4H-​chromen-​4-​one; 6-​Nitro-​3,​4-​dihydro-​2H-​1-​benzopyran-​4-​one; 6-​Nitro-​4-​chromanone 

Chemical Formula: C9H7NO4
Exact Mass: 193.04
Molecular Weight: 193.16
m/z: 193.04 (100.0%), 194.04 (10.0%), 195.04 (1.3%)
Elemental Analysis: C, 55.96; H, 3.65; N, 7.25; O, 33.13

InChI: InChI=1S/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2
InChIKey: KUAWMWVXZMQZLD-UHFFFAOYSA-N
Canonical SMILES : C1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]

Specification

98%

1. (1) Hay, Michael P.; Journal of Medicinal Chemistry 2008, V51(21), P6853-6865 CAPLUS
2. (2) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
3. (3) Hurd, Charles D.; Journal of the American Chemical Society 1954, V76, P5065-9 CAPLUS