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Home> Hot Product Listed T   > T6649227
175136-57-9 structure

T6649227

Iupac Name:2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CAS No.:175136-57-9
Molecular Weight:337.301
Molecular Formula:C16H20BRN3O2 (isomer)
Names and Identifiers
Synonyms

2-fluoro-n-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4,5-dimethoxybenzene-1-sulfonamide MCULE-6746313229 MOLPORT-009-182-495 Z355152570

Inchi
InChI=1S/C18H25BrO/c1-6-12-9-14-15(10-13(12)16(20)11-19)18(4,5)8-7-17(14,2)3/h9-10H,6-8,11H2,1-5H3
InChkey
BBHJYKJAWKZSHS-UHFFFAOYSA-N
Canonical Smiles
CCC1=CC2=C(C=C1C(=O)CBr)C(CCC2(C)C)(C)C
Properties
Melting Point
74℃
Vapour
1.34E-06mmHg at 25°C
Refractive Index
1.524
Safety and Handling
Risk Statements
R34
Safety Statements
S26;S36/37/39;S45
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

Computational chemical data
  • Molecular Weight:337.301g/mol
  • Molecular Formula:C16H20BRN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:336.109
  • Monoisotopic Mass:336.109
  • Complexity:372
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:20
  • 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: AAADceB4IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgBAAAABTgSAmAAyAIAAAACI AqBSAAACAAAkAAAAiAEAAOgoIDKAFRCAIQAggAAIiZcIiMCPwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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