Toluene-d8

NMR- data

[Picture] Chemical shift [ppm] (Multiplicity) Coupling constants [Hz]
1H 2.09 (5) 1J(C,D) 22.0 (CD3)
6.97 (H-1) (m) 24.0 (C-2,C-3)
7.09 (H-2) (m) 19.0 (C-4)
7.01 (H-3) 2J(H,D) 2.2
13C 20.4 (7)
125.49 (3)
128.33 (3)
129.24 (3)
137.86
3J(H,D) 1.2 (H-1)
 H2O/HOD Shift  0.45 1.1 (H-2,H-3)

 

Physical data

Formula C7D8
Molecular weight [g/mol] 100.19
Density (d420) 0.94
Melting point [°C] -84.5
Boiling point [°C] 109
Inflammation temperature [°C] 4
Refraction index (nD20) 1.4940
Dynamic viscosity (20°C) [mPa s] 0.58
Magnetic suszeptibility (20°C) -0.6179 x 10-6
Dielectrical constant 2.4
Dipole momentum [D] 0.4
Polarity [kJ/mol] 141.9
Donor strength [kJ/mol]

Common impurities

compoundprotonmultiplicity1H-shiftcarbon13C-shift
waterOHs0.43
acetic acidCH 3s1.57CH 320.27
CO175.3
acetoneCH 3s1.57CH 330.03
CO204
acetonitrileCH 3s0.69CH 30.03
CN115.76
benzeneCHs7.12CH128.57
t-butyl-alcoholCH 3s1.03CH 330.49
OHs0.58C -CH 368.12
carbon dioxideCO 2124.86
carbon disulfideCS 2192.71
carbon tetrachlorideCCl 496.57
chloroformCHs6.1CH77.89
18-crown-6CH 2s3.36CH 270.86
cyclohexaneCH 2s1.4CH 227.31
1,2-dichloroethaneCH 2s2.91CH 243.4
dichloromethaneCH 2s4.32CH 253.47
diethyletherCH 3t1.1CH 315.47
CH 2q3.25CH 265.94
1,4-dioxaneCH 2s3.33CH 267.17
diglymeCH 2m3.43CH 272.39
CH 2m3.31CH 270.92
OCH 3s3.12OCH 358.62
DMECH 3s3.12CH 358.63
CH 2s3.31CH 272.25
dimethylformamideCHs7.57CH161.93
CH 3s2.37CH 335.22
CH 3s1.96CH 330.64
ethaneCH 3s0.81CH 36.94
ethyleneCH 2s5.25CH 2122.92
ethanolCH 3t0.97CH 318.78
CH 2q3.36CH 257.81
OHs0.83xx
ethylene glycolCH 2s3.36CH 264.29
ethyl acetateCH3COs1.69CH3CO20.46
CO170.02
C H2 CH3q3.87C H2 CH360.08
CH 2 C H 3t0.94CH 2 C H 314.23
H greaseCH 3m0,89-0,96xx
CH 2broad1.33CH 230.31
hexamethylbenzeneCH 3s2.1CH 316.84
C131.72
n-hexaneCH 3t0.88CH 314.34
CH 2m1.22CH 2 (2,5)23.12
CH 2 (3,4)32.06
HMDSOCH 3s0.1CH 31.99
HMPACH 3d2.42CH 336.8
hydrogenH 2s4.5xx
imidazoleCH(2)s7.3CH(2)135.57
CH(4,5)s6.86CH(4,5)122.13
methaneCH 4s0.17CH 4-4.34
methanolCH 3s3.03CH 349.9
OHsxx
nitromethaneCH 3s3.01CH 361.14
n-pentaneCH 3t0.87CH 314.27
CH 2m1.25CH 2 (2,4)22.79
CH 2 (3)34.54
propaneCH 3t0.89CH 316.65
CH 2septett1.32CH 216.63
2-propanolCH 3d0.95CH 325.24
CHseptett3.65CH64.12
propyleneCH3d1.55CH319.32
CH 2 (1)m4.92CH 2115.89
CH 2 (2)m4.98xx
CHm5.7CH133.61
pyridineCH(2,6)m8.47CH(2,6)150.25
CH(3,5)m6.67CH(3,5)123.46
CH(4)m6.99CH(4)135.17
pyrroleNHbroad7.71xx
CH (2,5)m6.43CH (2,5)117.61
CH (3,4)m6.27CH (3,4)108.15
pyrrolidineCH 2 (2,5)m2.54CH 2 (2,5)47.12
CH 2 (3,4)m1.36CH 2 (3,4)25.75
silicon greaseCH 3s0.26CH 31.37
tetrahydrofuranCH 2 (2,5)m3.54CH 2 (2,5)67.75
CH 2 (3,4)m1.43CH 2 (3,4)25.79
TolueneCH 3s2.11CH 321.37
C(1)137.84
CH (2,4,6)m6,96-7,01CH (2,6)129.33
CH (3,5)m7.09CH (3,5)128.15
CH (4)125.66
triethylamineCH 3t0.95CH 312.39
CH 2q2.39CH 246.82
The table was taken from German. The comma is therefore the decimal point.
For example, 4.3 stands for the English 4.3.

Source:
NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist
Gregory R. Fulmer, Alexander J. M. Miller, Nathaniel H. Sherden, Hugo E. Gottlieb, Abraham Nudelman, Brian M. Stoltz, John E. Bercaw and Karen I. Goldberg
Organometallics, 2010, 29 (9), pp 2176–2179
DOI: 10.1021/om100106e

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