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2-amino-4-bromo-5-methylphenol structure
2-amino-4-bromo-5-methylphenol structure

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

5. Precursor and Product
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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