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


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

Identification and Related Records
CAS Registry number:
Molecular Formula:
Molecular Weight:
Canonical SMILES:
Chemical and Physical Properties
Boiling Point:
362.6°C at 760 mmHg
Refractive Index:
Flash Point:
Computed Properties:
Molecular Weight:240.21268 [g/mol]
Molecular Formula:C10H12N2O5
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
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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