3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-2.6041 3.9461 1.7894 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 0.6265 1.8122 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 -0.0169 -1.6248 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 3.1937 -2.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -1.0240 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -3.0464 2.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 2.5941 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 2.5263 -0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -0.5125 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -1.8079 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 0.3243 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 0.3062 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 -2.8787 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -2.3853 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -2.0463 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -0.1266 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 1.2200 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 1.5402 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 0.1404 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -4.1981 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 -3.3686 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -4.4383 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 2.3018 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 0.8848 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 0.6348 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 1.9646 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 1.8490 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 1.7970 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 -1.2282 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -1.0724 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 1.3454 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 1.8900 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.5728 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -5.0208 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 -3.5703 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 -5.4593 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 3.3989 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 3.1031 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
7 27 1 0 0 0 0
7 37 1 0 0 0 0
8 28 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 25 1 0 0 0 0
16 30 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one
4.2 InChI
InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
4.3 InChIKey
OBRGVMYQZVQHGO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
