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Home> Hot Product Listed T   > TIMTEC1_004042
125904-11-2 structure

TIMTEC1_004042

Iupac Name:1-bromo-2-ethenylbenzene
CAS No.:125904-11-2
Molecular Weight:0
Molecular Formula:C21H15CLN2O2S (isomer)
Names and Identifiers
Synonyms

11-methyl-4-(phenylcarbonyl)-3,4,5,6,7,8-hexahydro-1,5-methano-1,4-benzodiazacycloundecine-9,14(2h)-dione 13-benzoyl-5-methyl-1,13-diazatricyclo[10.3.1.0~2,7~]hexadeca-2(7),3,5-triene-8,16-dione A0497/0023074 AC1MDVD9 AKOS000560751 AKOS022009559 BAS 00386712 BRD-A70330576-001-01-5 HMS1545H16 MOLPORT-001-928-760 OPREA1_246411 OPREA1_660529 STK025235 STOCK1N-01203

Inchi
InChI=1S/C8H7Br/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
InChkey
SSZOCHFYWWVSAI-UHFFFAOYSA-N
Canonical Smiles
C=CC1=CC=CC=C1Br
Properties
Vapour
0.0131mmHg at 25°C
Refractive Index
1.629
HS Code
29036990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Computational chemical data
  • Molecular Weight:0g/mol
  • Molecular Formula:C21H15CLN2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:181.973
  • Monoisotopic Mass:181.973
  • Complexity:98.7
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:9
  • 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: AAADcYBwAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABrACAGAAwAIAAAACA AiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgAAOAAAAAAAAgAAAAAAAAAEAAAAAAAAA AA==
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