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6-Octen-2-one,5,7-dimethyl- structure
6-Octen-2-one,5,7-dimethyl- structure

6-Octen-2-one,5,7-dimethyl-

Iupac Name:4,7-dibromo-1H-indole
CAS No.:96631-87-7
Molecular Weight:142.15734
1. Names and Identifiers
1.1 Name
6-Octen-2-one,5,7-dimethyl-
1.2 CAS No.
96631-87-7
1.3 CID
10898816
1.4 Inchi
InChI=1S/C9H6N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,11H
1.5 InChkey
NTUHBYLZRBVHRS-UHFFFAOYSA-N
1.6 Canonical Smiles
C1=CC2=C(C(=C1)C#N)NC=C2
1.7 Isomers Smiles
C1=CC2=C(C(=C1)C#N)NC=C2
2. Properties
3.1 Density
1.156
3.1 Boiling point
254.2°Cat760mmHg
3.1 Refractive index
1.736
3.1 Flash Point
88.7°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
272.87900
3.1 PSA
15.79000
3.1 logP
3.69290
3. Safety and Handling
4.1 Risk Statements
20/21/22-22
4.1 Safety Statements
22-36/37/39
4.1 Hazard Class
IRRITANT
4.1 RIDADR
3439
4. 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. Computational chemical data
  • Molecular Weight:142.15734g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:142.053098200
  • Monoisotopic Mass:142.053098200
  • Complexity:191
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:39.6
  • Heavy Atom Count:11
  • 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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