Product Name4-Bromoisophthalic acid
CAS6939-93-1
Molecular FormulaC8H5BrO4
Molecular Weight245.03
InChIInChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey MSQIEZXCNYUWHN-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=C(Br)C(C(O)=O)=C1
Mass
MS-NW-9787 4-bromoisophthalic acid C8H5BrO4 (Mass of molecular ion: 244)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.5 18.0 7.6 27.0 1.1 28.0 1.8 37.0 2.8 38.0 2.8 39.0 4.3 44.0 2.0 45.0 5.7 49.0 1.7 50.0 14.0 51.0 5.1 53.0 6.5 55.0 1.1 61.0 1.0 62.0 2.4 63.0 11.8 64.0 7.8 65.0 3.1 66.0 1.0 68.5 2.7 69.0 1.4 73.0 4.5 74.0 23.3 75.0 27.5 76.0 8.5 77.0 3.2 78.0 1.0 80.0 1.3 81.0 5.2 82.0 1.3 90.0 1.2 91.0 5.5 92.0 17.5 93.0 1.5 102.0 2.8 103.0 4.7 105.0 1.5 106.0 1.3 109.0 1.8 117.0 2.3 119.0 5.2 120.0 3.9 143.0 19.7 144.0 1.2 145.0 19.0 146.0 1.0 149.0 1.2 153.0 1.8 154.0 1.7 155.0 5.1 156.0 1.8 157.0 3.3 165.0 1.2 171.0 2.0 173.0 1.7 181.0 1.3 183.0 4.4 185.0 3.1 199.0 18.5 200.0 2.2 201.0 17.6 202.0 1.8 216.0 1.3 227.0 87.8 228.0 7.8 229.0 85.6 230.0 7.6 244.0 100.0 245.0 9.0 246.0 97.9 247.0 8.8 248.0 1.1
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C8 H5 Br O4 | 0.033 g : 0.5 ml DMSO-d6 |
4-bromoisophthalic acid |
Assign. Shift(ppm) |
Hz ppm Int.
5424.80 13.574 54 3309.33 8.281 881 3307.19 8.276 895 3184.75 7.969 416 3182.61 7.964 401 3179.62 7.957 49 3176.41 7.948 692 3174.28 7.943 731 3155.05 7.895 1000 3146.71 7.874 599
in DMSO-d6
KBr disc
nujol mull
4-Bromoisophthalic acid(6939-93-1) IR1 Atlas of Related Products
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