5-Hydroxy-4-methoxy-2-nitrobenzaldehyde

HCID 285294CAS 58749-47-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc([N+](=O)[O-])c(C=O)cc1O
InChIKey: PTULGYAZUWPSQM-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: 5-Hydroxy-4-methoxy-2-nitrobenzaldehyde
IUPAC: 5-hydroxy-4-methoxy-2-nitrobenzaldehyde
English name: 5-hydroxy-4-methoxy-2-nitro-benzaldehyde
Molecular formula: C8H7NO5
Molecular weight: 197.15

Names & synonyms

5-hydroxy-4-methoxy-2-nitrobenzaldehyde58749-47-6benzaldehyde, 5-hydroxy-4-methoxy-2-nitro-DTXSID80301264RefChem:102800DTXCID30252398967-501-2InChI=1/C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11/h2-4,11H,1H5-Hydroxy-4-methoxy-2-nitro-benzaldehydeMFCD002284446-NitroisovanillinEntacapone Impurity 88

Show more names

5-NitroisovanillinGefitinib Impurity 39

3-hydroxy-4-methoxy-6-nitrobenzaldehydeNSC142136Gefitinib Impurity N18SCHEMBL5898860PTULGYAZUWPSQM-UHFFFAOYSA-NAKOS0003129283-hydroxy4-methoxy-6-nitrobenzaldehydeNSC-142136

Database identifiers

CAS: 58749-47-6
PubChem CID: 285294
DTXSID: DTXSID80301264
EC Number: 967-501-2
Nikkaji: J484.058E

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 142 °C · 142 °C
Boiling point: 420.188 · 420.188±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.456 · 1.456±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.277 · 6.277±0.24(predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 8 · GHS08,GHS02
Signal word: Danger
Hazard statements: 304 · H304-H225
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

Signal word: Danger
Symbol(GHS): GHS08,GHS02
Hazard statements: H304-H225
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405