Cas no 631911-95-0 (Benzoic acid, 2-bromo-3-methyl-5-nitro-)
Benzoic acid, 2-bromo-3-methyl-5-nitro-, is a halogenated and nitrated aromatic compound with a molecular formula of C8H6BrNO4. This derivative of benzoic acid features bromine and nitro substituents at the 2- and 5-positions, respectively, along with a methyl group at the 3-position, imparting distinct reactivity and structural properties. Its functional groups make it a valuable intermediate in organic synthesis, particularly for constructing complex molecules in pharmaceuticals, agrochemicals, and specialty chemicals. The compound's well-defined substitution pattern ensures precise regioselectivity in further transformations. It is typically supplied as a high-purity solid, suitable for research and industrial applications requiring controlled reactivity and stability.
631911-95-0 structure
Product Name:Benzoic acid, 2-bromo-3-methyl-5-nitro-
CAS No:631911-95-0
MF:C8H6BrNO4
MW:260.041541576386
CID:427061
PubChem ID:21469187
Update Time:2025-06-12
Benzoic acid, 2-bromo-3-methyl-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-bromo-3-methyl-5-nitro-
- 2-bromo-3-methyl-5-nitroBenzoic acid
- DTXSID90614332
- WQSNSIDIZKPPSS-UHFFFAOYSA-N
- C90930
- 2-Bromo-3-methyl-5-nitro-benzoic acid
- FT-0716554
- A929701
- 631911-95-0
- CS-0135372
- SCHEMBL4054358
-
- Inchi： 1S/C8H6BrNO4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
- InChI Key： WQSNSIDIZKPPSS-UHFFFAOYSA-N
- SMILES： BrC1C(C(=O)O)=CC(=CC=1C)[N+](=O)[O-]
Computed Properties
- Exact Mass: 258.94798
- Monoisotopic Mass: 258.94802g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 252
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 83.1?2
Experimental Properties
- PSA: 80.44
Benzoic acid, 2-bromo-3-methyl-5-nitro- Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Apollo Scientific | OR62138-250mg |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 95% | 250mg |
￡68.00 | 2023-09-02 | |
| Apollo Scientific | OR62138-1g |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 95% | 1g |
￡171.00 | 2023-09-02 | |
| Apollo Scientific | OR62138-5g |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 95% | 5g |
￡517.00 | 2023-09-02 | |
| Alichem | A010012191-250mg |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 97% | 250mg |
$475.20 | 2023-09-01 | |
| Alichem | A010012191-500mg |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 97% | 500mg |
$855.75 | 2023-09-01 | |
| Alichem | A010012191-1g |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 97% | 1g |
$1475.10 | 2023-09-01 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1206012-250mg |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 98% | 250mg |
￥972.00 | 2024-05-06 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1206012-1g |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 98% | 1g |
￥2818.00 | 2024-05-06 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1206012-5g |
2-Bromo-3-methyl-5-nitrobenzoic acid |
631911-95-0 | 98% | 5g |
￥6834.00 | 2024-05-06 |
Benzoic acid, 2-bromo-3-methyl-5-nitro- Related Literature
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
-
Mengke Li,Xinyi Cai,Zhenyang Qiao,Wentao Xie,Liangying Wang,Nan Zheng,Shi-Jian Su Chem. Commun., 2019,55, 7215-7218
-
Yingbo Li,Nada Mehio,Huizhou Liu,Sheng Dai Green Chem., 2015,17, 2981-2993
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
-
L. Di Michele,D. Fiocco,F. Varrato,E. Eiser,G. Foffi Soft Matter, 2014,10, 3633-3648
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