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1 Gram |
Negotiable |
5-methyl-4-nitroso-2-tert-butyl-phenol 5435-72-3 98%
【Name】
2-tert-butyl-5-methyl-4-nitrosophenol
【CAS Registry number】
5435-72-3
【Synonyms】
2-tert-butyl-5-methyl-4-nitrosophenol
NSC21495
AC1L5GAD
AC1Q6R1B
AR-1E5489
NSC-21495
MLS-0437465.0001
【Molecular Formula】
C11H15NO2 (Products with the same molecular formula)
【Molecular Weight】
193.2423
【Inchi】
InChI=1/C11H15NO2/c1-7-5-10(13)8(11(2,3)4)6-9(7)12-14/h5-6,13H,1-4H3
【Canonical SMILES】
CC1=C(C=C(C(=C1)O)C(C)(C)C)N=O
【MOL File】
5435-72-3.mol
Chemical and Physical Properties
【Density】
1.06g/cm3
【Boiling Point】
320.1°C at 760 mmHg
【Refractive Index】
1.517
【Flash Point】
147.4°C
【Computed Properties】
Molecular Weight:193.2423 [g/mol]
Molecular Formula:C11H15NO2
XLogP3-AA:3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:12
Exact Mass:193.110279
MonoIsotopic Mass:193.110279
Topological Polar Surface Area:49.7
Heavy Atom Count:14
Formal Charge:0
Complexity:210
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 Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:2
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