3-bromo-6-nitro-2H-chromen-2-one 5415-73-6

Details:

Identification and Related Records
【Name】
3-bromo-6-nitro-2H-chromen-2-one
【Iupac name】
3-bromo-6-nitrochromen-2-one
【CAS Registry number】
5415-73-6
【Synonyms】
NSC10388
3-bromo-6-nitro-2h-chromen-2-one
5415-73-6
3-Bromo-6-(hydroxy(oxido)amino)-2H-chromen-2-one
AC1L5CBX
3-bromo-6-nitrochromen-2-one
AC1Q2110
AR-1F2276
NSC 10388
NSC-10388
NCI60_000096
【Molecular Formula】
C9H4BrNO4 (Products with the same molecular formula)
【Molecular Weight】
270.0364
【Inchi】
InChI=1/C9H4BrNO4/c10-7-4-5-3-6(11(13)14)1-2-8(5)15-9(7)12/h1-4H
【Canonical SMILES】
C1=CC2=C(C=C1[N+](=O)[O-])C=C(C(=O)O2)Br
【MOL File】
5415-73-6.mol
Chemical and Physical Properties
【Density】
1.911g/cm3
【Boiling Point】
439.5°C at 760 mmHg
【Refractive Index】
1.691
【Flash Point】
219.6°C
【Computed Properties】
Molecular Weight:270.03636 [g/mol]
Molecular Formula:C9H4BrNO4
XLogP3-AA:2.6
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:0
Exact Mass:268.93237
MonoIsotopic Mass:268.93237
Topological Polar Surface Area:72.1
Heavy Atom Count:15
Formal Charge:0
Complexity:336
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:3
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1