5-Bromo-2-methylbenzoyl chloride
- Iupac Name：5-bromo-2-methylbenzoyl chloride
- CAS No.: 21900-41-4
- Molecular Weight：233.489
- Modify Date.: 2022-11-23 22:38
1. Names and Identifiers
- 1.1 Name
- 5-Bromo-2-methylbenzoyl chloride
- 1.2 Synonyms
5-broMo-2-Methoxybenzylchloride Benzoyl chloride, 5-bromo-2-methyl- Canagliflozin INT3 o-Toluoyl chloride, 5-bromo-
- 1.3 CAS No.
- 21900-41-4
- 1.4 CID
- 22328611
- 1.5 Molecular Formula
- C8H6BrClO (isomer)
- 1.6 Inchi
- InChI=1S/C8H6BrClO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3
- 1.7 InChIkey
- JOGHNBXDSOKTPG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)Br)C(=O)Cl
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)Br)C(=O)Cl
2. Properties
- 2.1 Density
- 1.574
- 2.1 Boiling point
- 272.613°C at 760 mmHg
- 2.1 Refractive index
- 1.575
- 2.1 Flash Point
- 118.672°C
- 2.1 PSA
- 17.07
- 2.1 logP
- 3.13650
- 2.1 Solubility
- Very 微溶 (0.26 g/L) (25 oC),
3. 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
4. Synthesis Route
21900-41-4Total: 2 Synthesis Route
6. Computational chemical data
- Molecular Weight: 233.489g/mol
- Molecular Formula: C8H6BrClO
- Compound Is Canonicalized: True
- XLogP3-AA: 3.5
- Exact Mass: 231.92906
- Monoisotopic Mass: 231.92906
- Complexity: 160
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 17.1
- 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: AAADcYBwIAAEEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgJAAAABrAKAmAAyAIAAAACIAmBaAAACAAAkAAQIiAEAAugIIDKBFRCAIQAggAAIi5cIiICOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==
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8. Realated Product Infomation
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