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Chemical Product CAS:530-17-62-(1-Methylpropyl)-4,6-dinitrophenol

CAS:530-17-6
2-(1-Methylpropyl)-4,6-dinitrophenol

  • CAS No:

    530-17-6
  • Name:

    2-(1-Methylpropyl)-4,6-dinitrophenol
  • Molecular Formula:

    C10H12N2O5
  • Molecular Weight:

    240.21
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2-(1-Methylpropyl)-4,6-dinitrophenol ( CASNO:530-17-6 )

Identification and Related Records
Name:
2-(1-Methylpropyl)-4,6-dinitrophenol
CAS Registry number:
530-17-6
Synonyms:
2-(1-Methylpropyl)-4,6-Dinitrophenol
2-(1-methylpropyl)-4,6-dinitro-Phenol
Molecular Formula:
C10H12N2O5
Molecular Weight:
240.21
Inchi:
InChI=1/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3
Canonical SMILES:
CC(C)CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
Chemical and Physical Properties
Density:
1.351g/cm3
Boiling Point:
362.6°C at 760 mmHg
Refractive Index:
1.59
Flash Point:
153.8°C
Computed Properties:
Molecular Weight:240.21268 [g/mol]
Molecular Formula:C10H12N2O5
XLogP3:3.5
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:4
Exact Mass:240.074622
MonoIsotopic Mass:240.074622
Topological Polar Surface Area:112
Heavy Atom Count:17
Formal Charge:0
Complexity:296
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:2
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