3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-8.5118 -0.5509 0.1088 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 0.4611 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 -0.3855 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -0.4212 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 0.4938 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2067 0.3758 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -0.3517 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -0.5047 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 0.5263 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 0.3442 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 -0.3198 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 -0.5318 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9116 0.5577 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2431 0.3066 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 1.1010 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 1.1226 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -1.0416 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -1.0316 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -1.0711 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -1.0797 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 1.1670 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 1.1226 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 1.0651 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 0.9940 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 -0.9649 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 -1.0398 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -1.1628 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 -1.1480 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 1.1522 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 1.2023 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 0.9716 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 1.0190 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 -1.0173 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 -0.9305 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9207 -1.1416 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0253 -1.2214 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9345 1.1192 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9984 1.2491 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3445 0.9034 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1227 -0.3395 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2396 0.9871 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-bromotridecane
4.2 InChI
InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3
4.3 InChIKey
BFDNZQUBFCYTIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCBr
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)
