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Home> Hot Product Listed 3   > 3-nitrobenzyl acetate

3-nitrobenzyl acetate

CAS No.:21388-97-6
Molecular Weight:195.1721
Molecular Formula:C9H9NO4 (Products with the same molecular formula)
MOL File:21388-97-6.mol
Names and Identifiers
Synonyms

3-nitrobenzyl acetate3-Nitrobenzenemethanol acetatebenzenemethanol, 3-nitro-, acetate (ester)3-Nitrobenzyl acetate

Inchi
InChI=1/C9H9NO4/c1-7(11)14-6-8-3-2-4-9(5-8)10(12)13/h2-5H,6H2,1H3
Canonical Smiles
CC(=O)OCC1=CC(=CC=C1)[N+](=O)[O-]
Properties
Density
1.266g/cm3
Boiling Point
302.2°C at 760 mmHg
Vapour
0.001mmHg at 25°C
Refractive Index
1.545
Flash Point
139.5°C
Computational chemical data

Molecular Weight:195.17206 [g/mol]
Molecular Formula:C9H9NO4
XLogP3:2
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:3
Exact Mass:195.053158
MonoIsotopic Mass:195.053158
Topological Polar Surface Area:72.1
Heavy Atom Count:14
Formal Charge:0
Complexity:223
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 Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:14