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2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl- structure
2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl- structure

2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl-

Iupac Name:3-methyl-1H-indole
CAS No.:83-34-1
Molecular Weight:131.178
1. Names and Identifiers
1.1 Name
2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl-
1.2 Synonyms

3-(4-bromobenzyl)-6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2h-pyran-2,4(3h)-dione 3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)-3,5,5-trimethyl-3h-5,6-dihydropyr an-2,4-dione A2773/0117437 AKOS001729221 AKOS022018972 c21h20brclo3 MCULE-1504564753 MOLPORT-000-720-021 sr-01000538013 SR-01000538013-1 ST045597 STK767826 STOCK2S-61393

1.3 CAS No.
83-34-1
1.4 CID
6736
1.5 Molecular Formula
C11H16N2O3 (isomer)
1.6 Inchi
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
1.7 InChkey
ZFRKQXVRDFCRJG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CNC2=CC=CC=C12
1.9 Isomers Smiles
CC1=CNC2=CC=CC=C12
2. Properties
3.1 Melting point
95-98℃
3.1 Refractive index
1.5666 (100 C)
3.1 Precise Quality
131.07300
3.1 PSA
15.79000
3.1 logP
2.47630
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 WGK Germany
2
4.1 RTECS
NM0350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:131.178g/mol
  • Molecular Formula:C11H16N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:131.073499291
  • Monoisotopic Mass:131.073499291
  • Complexity:122
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:15.8
  • 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
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