| Identification | Back Directory | [Name]
5-BROMO-2-NITRO-BENZOIC ACID | [CAS]
6950-43-2 | [Synonyms]
5-Bromo-2-nitrobenzoicaci
5-BROMO-2-NITRO-BENZOIC ACID
Benzoic acid, 5-bromo-2-nitro-
5-BROMO-2-NITRO-BENZOIC ACID >98% | [Molecular Formula]
C7H4BrNO4 | [MDL Number]
MFCD00093013 | [MOL File]
6950-43-2.mol | [Molecular Weight]
246.01 |
| Chemical Properties | Back Directory | [Melting point ]
139-141°C | [Boiling point ]
382.08°C (rough estimate) | [density ]
2.0176 (rough estimate) | [refractive index ]
1.6500 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder | [pka]
1.85±0.25(Predicted) | [color ]
Light creamy gold | [InChI]
InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11) | [InChIKey]
FNINYRSNPGPWEL-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC(Br)=CC=C1[N+]([O-])=O |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless crystal | [Synthesis]
3-Bromobenzoic acid (249 g, 1.24 mol, 1.0 eq.) was suspended in concentrated sulfuric acid (800 mL), and the suspension was cooled to 0 °C. The solution was then mixed with nitric acid (57.2 mL, 1.2 mol). Nitric acid (57.1 mL, 1.2 mol) was slowly added dropwise with stirring. After the dropwise addition was completed, the reaction mixture was gradually warmed to 20 °C and stirring was continued for 1 hour. After completion of the reaction, the mixture was carefully poured into ice water (2 L). The precipitate precipitated was collected by filtration, washed sequentially with water (1000 mL x 2) and dried to give 5-bromo-2-nitrobenzoic acid (280 g, 1.14 mol, 91.94% yield) as a white solid. The product was characterized by 1H NMR (400 MHz, DMSO-d6): δ= 14.12 (br.s, 1H), 8.00 (d, J = 1.8 Hz, 1H), 7.98-7.90 (m, 2H). | [References]
[1] Patent: US2017/190713, 2017, A1. Location in patent: Paragraph 0188
[2] Small, 2015, vol. 11, # 33, p. 4090 - 4096 |
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