isoquinolin-N-oxide
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Basic information
- CAS
1532-72-5- Standard SMILES
[O-][n+]1ccc2ccccc2c1- InChIKey
RZIAABRFQASVSW-UHFFFAOYSA-N- Molecular formula
- C9H7NO
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.05276384
Overview
Isoquinoline N-oxide is a member of isoquinolines.
Names & identifiers
- Preferred name
- isoquinolin-N-oxide
- IUPAC
- 2-oxidoisoquinolin-2-ium
- English name
- ISOQUINOLINE N-OXIDE
- Molecular formula
- C9H7NO
- Molecular weight
- 145.16
Names & synonyms
Isoquinoline N-oxideIsoquinoline, 2-oxideIsoquinolin-N-oxideEINECS 216-242-7NSC 153684DTXSID80165282RefChem:149891Isoquinoline, 2-oxide (8CI)DTXCID6087773Isoquinoline, 2-oxide (8CI)(9CI)216-242-7RZIAABRFQASVSW-UHFFFAOYSA-N
Show more names
isoquinoline-oxideIsoquinoline N<2-OxylatoisoquinoliniumIsoquinoline N-oxide 98%Isoquinoline-N-oxide,94%
1532-72-5Isoquinoline 2-oxideIsoquinoline oxideIsoquinoline-N-oxide2-oxidoisoquinolin-2-iumMFCD00006903ISOQUINOLINEN-OXIDE2-Oxylatoisoquinoline-2-ium
Database identifiers
- CAS
1532-72-5- PubChem CID
- 290378
- DTXSID
DTXSID80165282- ChEMBL
CHEMBL192697- ChEBI
CHEBI:185907- EC Number
- 216-242-7
- Nikkaji
- J113.972J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.3
- Topological polar surface area
- 25.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 103 · 103-105 °C(lit.)
- Boiling point
- 170 °C · 170°C 3mm
- Density
- 1.1555 · 1.1555 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- Flash point
- 170 °C/3mm · 170°C/3mm
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 0.74 · 0.74±0.30(Predicted)
- form
- powder to crystal
- color
- Light yellow to Yellow to Orange
- Sensitive
- Hygroscopic
- BRN
- 114345 · 114345
- InChI
- 1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
- InChIKey
- RZIAABRFQASVSW-UHFFFAOYSA-N
- SMILES
- [O-][n+]1ccc2ccccc2c1
- CAS DataBase Reference
- 1532 · 1532-72-5(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- wgk
- 3
- hs_code
- 2933499090
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesIsoquinoline N-oxide is a known human metabolite of isoquinoline.
Applications
UsesIsoquinoline n-oxide an isoquinoline metabolite.
General DescriptionPhotochemical isomerization of isoquinoline N-oxide in methanol or water has been investigated by steady-light irradiation and flash spectroscopy. It is a useful intermediate for isoquinoline derivatives. It causes the oxidation of fullerene C60 under ultrasonic irradiation in air.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Isoquinoline N-oxide is a member of isoquinolines.
Related reactions
14 records
Compound notes
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