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1-Propanone, 1-(3,5-difluorophenyl)-2-(methylamino)- structure
1-Propanone, 1-(3,5-difluorophenyl)-2-(methylamino)- structure

1-Propanone, 1-(3,5-difluorophenyl)-2-(methylamino)-

Iupac Name:1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene
CAS No.:1163-19-5
Molecular Weight:959.16800
1. Names and Identifiers
1.1 Name
1-Propanone, 1-(3,5-difluorophenyl)-2-(methylamino)-
1.2 CAS No.
1163-19-5
1.3 CID
14410
1.4 Molecular Formula
C10H18N2O2S2 (isomer)
1.5 Inchi
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
1.6 InChkey
WHHGLZMJPXIBIX-UHFFFAOYSA-N
1.7 Canonical Smiles
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
1.8 Isomers Smiles
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
2. Properties
3.1 Density
1.188±0.06 g/cm3(Predicted)
3.1 Melting point
>300°C(lit.)
3.1 Refractive index
1.5000 (estimate)
3.1 Vapour pressure
less than 1 mm Hg at 68 °F (NTP, 1992)
3.1 Precise Quality
949.17800
3.1 PSA
9.23000
3.1 logP
11.10390
3. Safety and Handling
4.1 Symbol
GHS02, GHS07, GHS08, GHS09
4.1 Signal Word
Danger
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S36/37-S62-S61-S60
4.1 Packing Group
II
4.1 Hazard Class
9
4.1 Hazard Declaration
H225-H304-H315-H336-H361d-H373-H410
4.1 RIDADR
3152
4.1 Caution Statement
P201-P210-P273-P301 + P310-P331-P370 + P378
4.1 WGK Germany
1
4.1 RTECS
KN3525000
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:959.16800g/mol
  • Molecular Formula:C10H18N2O2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:10.4
  • Exact Mass:959.16804
  • Monoisotopic Mass:949.1783
  • Complexity:345
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count:23
  • 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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