5-bromo-2-methylbenzamide
- Iupac Name：5-bromo-2-methylbenzamide
- CAS No.: 854633-21-9
- Molecular Weight：214.062
- Modify Date.: 2022-11-23 19:27
1. Names and Identifiers
- 1.1 Name
- 5-bromo-2-methylbenzamide
- 1.2 Synonyms
5-bromo-2-methylbenzamide IENXGTOPRPDOAE-UHFFFAOYSA-N
- 1.3 CAS No.
- 854633-21-9
- 1.4 CID
- 20616770
- 1.5 Molecular Formula
- C8H8BrNO (isomer)
- 1.6 Inchi
- InChI=1S/C8H8BrNO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
- 1.7 InChIkey
- IENXGTOPRPDOAE-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)Br)C(=O)N
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)Br)C(=O)N
2. Properties
- 2.1 PSA
- 44.08000
- 2.1 logP
- 2.74060
3. Safety and Handling
- 3.1 Hazard Declaration
- H315
- 3.1 Caution Statement
- P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
854633-21-9Total: 1 Synthesis Route
7. Computational chemical data
- Molecular Weight: 214.062g/mol
- Molecular Formula: C8H8BrNO
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 212.97893
- Monoisotopic Mass: 212.97893
- Complexity: 160
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 43.1
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQAAABrACBmAAyAIBAAACIAiFSEACCAAAkAAQIiAEABOgIIDKAlRGAIQBggAAIi5cYiICOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==
8. Recommended Suppliers
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9. Realated Product Infomation
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