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2-amino-4-bromo-5-methylphenol
- Iupac Name:2-amino-4-bromo-5-methylphenol
- CAS No.: 848358-81-6
- Molecular Weight:202.051
- Modify Date.: 2022-11-23 02:03
- Introduction:
To a stirred solution of step-1 Intermediate (1.8 g, 7.76 mmol) in methanol (20 mL) were added tin(II) chloride dihydrate (5.88 g, 31.0 mmol) followed by the addition of concentrated HCl (1.65 mL, 54.3 mmol) at room temperature. The resulting mixture was heated at 75° C. for 2 h. Then the reaction was allowed to room temperature and the solvent was removed under reduced pressure. The crude mass was diluted with ethyl acetate (100 mL), basified with aqueous ammonia (pH 14) and the resulting solid suspension was filtered through Celite bed. The residue was washed with ethyl acetate (2×50 mL). The combined filtrates were washed with water (50 mL), brine (50 mL), dried (NaTo a stirred solution of step-1 Intermediate (1.8 g, 7.76 mmol) in methanol (20 mL) were added tin(II) chloride dihydrate (5.88 g, 31.0 mmol) followed by the addition of concentrated HCl (1.65 mL, 54.3 mmol) at room temperature. The resulting mixture was heated at 75° C. for 2 h. Then the reaction was allowed to room temperature and the solvent was removed under reduced pressure. The crude mass was diluted with ethyl acetate (100 mL), basified with aqueous ammonia (pH 14) and the resulting solid suspension was filtered through Celite bed. The residue was washed with ethyl acetate (2×50 mL). The combined filtrates were washed with water (50 mL), brine (50 mL), dried (Na
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1. Names and Identifiers
- 1.1 Name
- 2-amino-4-bromo-5-methylphenol
- 1.2 Synonyms
2-amino-4-bromo-5-methylphenol
- 1.3 CAS No.
- 848358-81-6
- 1.4 CID
- 20251686
- 1.5 Molecular Formula
- C7H8BrNO (isomer)
- 1.6 Inchi
- InChI=1S/C7H8BrNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3
- 1.7 InChIkey
- OVFOSMHDFYXTCQ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=CC(=C(C=C1Br)N)O
- 1.9 Isomers Smiles
- CC1=CC(=C(C=C1Br)N)O
2. Properties
- 2.1 Density
- 1.647
- 2.1 Boiling point
- 288.3°C at 760 mmHg
- 2.1 Refractive index
- 1.653
- 2.1 Flash Point
- 128.1°C
- 2.1 PSA
- 46.25000
- 2.1 logP
- 2.62650
- 2.1 pKa
- 9.31±0.23(Predicted)
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
848358-81-6Total: 2 Synthesis Route
6. Computational chemical data
- Molecular Weight: 202.051g/mol
- Molecular Formula: C7H8BrNO
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 200.97893
- Monoisotopic Mass: 200.97893
- Complexity: 120
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 46.2
- Heavy Atom Count: 10
- 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: AAADccBiIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQCAABrAyBmAAyxoBAAgCAAiRCQACCAAAgIgQAiAAHbKgKJiKSkZOAcABk0BEI2heQwBAOCBABAAEAkAAQIAIAAgEgAAAAAAAAAA==
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