CAS Registry Number: 858972-16-4

Name:

Benzeneacetic acid, 4-​fluoro-​3-​nitro-​, ethyl ester

Chemical Formula: C10H10FNO4
Exact Mass: 227.06
Molecular Weight: 227.19
m/z: 227.06 (100.0%), 228.06 (11.3%)
Elemental Analysis: C, 52.87; H, 4.44; F, 8.36; N, 6.17; O, 28.17

InChI: InChI=1S/C30H47N5O15/c1-11(2)5-4-6-16(39)33-20-23(43)21(41)14(47-29(20)50-28-19(32-12(3)37)22(42)18(31)15(10-36)48-28)9-13(38)26-24(44)25(45)27(49-26)35-8-7-17(40)34-30(35)46/h4,6-8,11,13-15,18-29,36,38,41-45H,5,9-10,31H2,1-3H3,(H,32,37)(H,33,39)(H,34,40,46)/b6-4+/t13?,14-,15-,18-,19-,20-,21+,22+,23-,24+,25-,26-,27-,28-,29+/m1/s1
InChIKey: VYEWZWBILJHHCU-OMQUDAQFSA-N
Canonical SMILES : CC(C)CC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)N)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O
Isomeric SMILES: CC(C)C/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)N)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O

Specification

98%

PCT Int. Appl. (2013), WO 2013131408 A1 20130912.

Chemistry - An Asian Journal (2008), 3(1), 102-112.