CAS 6322-56-1 4-Hydroxy-3-Nitroacetophenone (HCID 138723)

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Basic information

CAS: 6322-56-1
Standard SMILES: CC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: MMNKVWGVSHRIJL-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 4-Hydroxy-3-Nitroacetophenone
IUPAC: 1-(4-hydroxy-3-nitrophenyl)ethanone
English name: 4'-Hydroxy-3'-nitroacetophenone
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

6322-56-14-Hydroxy-3-NitroacetophenoneDTXSID60212586NSC 32113RefChem:99200DTXCID90135077MMNKVWGVSHRIJL-UHFFFAOYSA-N4'-Hydroxy-3'-nitroacetophenone1-(4-hydroxy-3-nitrophenyl)ethanone4-acetyl-2-nitro-phenol1-(4-hydroxy-3-nitrophenyl)ethan-1-one4-Acetyl-2-nitrophenol

Show more names

Formoterol Impurity 68Acetophenone Impurity 8-Hydroxy-3-nitroacetophenone3-NITRO-4-HYDROXY ACETOPHENONE3'-NITRO-4'-HYDROXYACETOPHENONE

MFCD00017002Ethanone, 1-(4-hydroxy-3-nitrophenyl)-2-nitro-4-acetylphenolAC-48261-(4-hydroxy-3-nitro-phenyl)-ethanone4'-Hydroxy-3'-nitroacetophenone, 98%4'-Hydroxy-3'-nitroacetophenone, >95%SY018588

Database identifiers

CAS: 6322-56-1
PubChem CID: 138723
DTXSID: DTXSID60212586
EC Number: 613-183-2
Nikkaji: J478.596G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 132 · 132-135 °C(lit.)
Boiling point: 314.24 °C · 314.24°C (rough estimate)
Density: 1.4283 · 1.4283 (rough estimate)
refractive index: 1.5468 · 1.5468 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Dichloromethane, DMSO, Ethyl Acetate
form: powder to crystal
pka: 5.18 · 5.18±0.14(Predicted)
color: Light yellow to Amber to Dark green
BRN: 1959078 · 1959078
InChI: 1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.