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INDEX NAME NOT YET ASSIGNED structure
INDEX NAME NOT YET ASSIGNED structure

INDEX NAME NOT YET ASSIGNED

Iupac Name:magnesium;cyclohexane;chloride
CAS No.:931-51-1
Molecular Weight:142.909
1. Names and Identifiers
1.1 Name
INDEX NAME NOT YET ASSIGNED
1.2 CAS No.
931-51-1
1.3 CID
13605
1.4 Molecular Formula
C21H39NO3 (isomer)
1.5 Inchi
InChI=1S/C6H11.ClH.Mg/c1-2-4-6-5-3-1;;/h1H,2-6H2;1H;/q-1;;+2/p-1
1.6 InChkey
DEDWWARPYWCXMG-UHFFFAOYSA-M
1.7 Canonical Smiles
C1CC[CH-]CC1.[Mg+2].[Cl-]
1.8 Isomers Smiles
C1CC[CH-]CC1.[Mg+2].[Cl-]
2. Properties
3.1 Flash Point
95.7±10.2 °C
3.1 Precise Quality
142.04000
3.1 PSA
0.00000
3.1 logP
2.97780
3. Safety and Handling
4.1 Risk Statements
R12
4.1 Safety Statements
7-9-16-26-29-33-36/37/39-43-45
4.1 Packing Group
I
4.1 Hazard Class
4.2
4.1 RIDADR
UN 3399 4
4.1 WGK Germany
1
4. Computational chemical data
  • Molecular Weight:142.909g/mol
  • Molecular Formula:C21H39NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:142.0399697
  • Monoisotopic Mass:142.0399697
  • Complexity:35.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0
  • Heavy Atom Count:8
  • 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:3
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