2'-Hydroxy-5'-methyl-3'-nitroacetophenone

C9H9NO4CAS 66108-30-3195.17 g/mol

Open in Covalent MOL file
N+OO−OHO
KetoneNitroPhenol

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
1.81Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
66108-30-3
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)C
InChIKey
XSHQMMIEZHWNAK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2'-Hydroxy-5'-methyl-3'-nitroacetophenone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5'-Bromo-2'-hydroxy-3'-nitroacetophenone70978-54-069 % similar 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-569 % similar 2,6-Dinitro-p-cresol609-93-867 % similar 2′-Hydroxy-3′-nitroacetophenone28177-69-762 % similar 2,4-Dimethyl-6-nitrophenol14452-34-760 % similar 2-Bromo-4-methyl-6-nitrophenol20039-91-257 % similar 2-Amino-4-methyl-6-nitrophenol6265-07-257 % similar 1-(3-Amino-2-hydroxy-5-methylphenyl)ethan-1-one70977-71-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook