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Phosphine oxide, butylphenyl- structure
Phosphine oxide, butylphenyl- structure

Phosphine oxide, butylphenyl-

Iupac Name:2,5-dichloropyridin-4-amine
CAS No.:405230-82-2
Molecular Weight:163.001
1. Names and Identifiers
1.1 Name
Phosphine oxide, butylphenyl-
1.2 CAS No.
405230-82-2
1.3 CID
22284049
1.4 Molecular Formula
C10H8N4O2 (isomer)
1.5 Inchi
InChI=1S/C5H4Cl2N2/c6-3-2-9-5(7)1-4(3)8/h1-2H,(H2,8,9)
1.6 InChkey
HBJPCBYDFZOSOT-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=C(C(=CN=C1Cl)Cl)N
1.8 Isomers Smiles
C1=C(C(=CN=C1Cl)Cl)N
2. 3D Conformer
3. Properties
3.1 Density
0.882
3.2 Melting Point
125.5-126 oC
3.3 Refractive Index
1.623
3.4 Flash Point
185.6°C
4. Computational chemical data
  • Molecular Weight:163.001g/mol
  • Molecular Formula:C10H8N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:161.9751535
  • Monoisotopic Mass:161.9751535
  • Complexity:99
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.9
  • 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
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