1.0
2011-09-26 22:54:43 UTC
2015-07-21 07:00:26 UTC
FDB029701
1-nitro-2-phenylethane
Flavouring compound [Flavornet]
C8H9NO2
151.165
151.063328534
(2-nitroethyl)benzene
β-nitroethyl benzene
6125-24-2
[O-][N+](=O)CCC1=CC=CC=C1
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
XAWCLWKTUKMCMO-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Benzene and substituted derivatives
Organic compounds
Benzenoids
Benzene and substituted derivatives
Aromatic homomonocyclic compounds
C-nitro compounds
Hydrocarbon derivatives
Organic oxides
Organic oxoazanium compounds
Organonitrogen compounds
Organopnictogen compounds
Propargyl-type 1,3-dipolar organic compounds
Allyl-type 1,3-dipolar organic compound
Aromatic homomonocyclic compound
C-nitro compound
Hydrocarbon derivative
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Organic nitro compound
Organic nitrogen compound
Organic oxide
Organic oxoazanium
Organic oxygen compound
Organonitrogen compound
Organopnictogen compound
Propargyl-type 1,3-dipolar organic compound
logp
2.07
logs
-2.56
solubility
4.13e-01 g/l
logp
2.04
pka_strongest_acidic
9.21
iupac
(2-nitroethyl)benzene
average_mass
151.165
mono_mass
151.063328534
smiles
[O-][N+](=O)CCC1=CC=CC=C1
formula
C8H9NO2
inchi
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
inchikey
XAWCLWKTUKMCMO-UHFFFAOYSA-N
polar_surface_area
43.14
refractivity
40.95
polarizability
15.21
rotatable_bond_count
3
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1257973
Specdb::MsMs
1257974
Specdb::MsMs
1257975
Specdb::MsMs
1373128
Specdb::MsMs
1373129
Specdb::MsMs
1373130
flower
spice