3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
-2.1432 -2.4396 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 -0.6847 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -1.4693 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 1.1726 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 0.3637 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -1.1942 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 0.1242 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 2.9953 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6393 -2.5161 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1923 2.1955 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3840 0.1753 -0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5843 2.4981 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0138 -2.0095 -0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8067 0.3377 0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
M ISO 7 12 2 13 2 14 2 15 2 16 2 17 2 18 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-bromo-2,3,4,5,6,7,8-heptadeuterionaphthalene
4.2 InChI
InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H/i1D,2D,3D,4D,5D,6D,7D
4.3 InChIKey
DLKQHBOKULLWDQ-GSNKEKJESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2Br
4.5 Isomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=C2Br)[2H])[2H])[2H])[2H])[2H]
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)