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Basic information
- CAS
613-50-3- Standard SMILES
O=[N+]([O-])c1ccc2ncccc2c1- InChIKey
SMHPLBXIVNQFBA-UHFFFAOYSA-N- Molecular formula
- C9H6N2O2
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.04292743
Names & identifiers
- Preferred name
- 6-Nitroquinoline
- IUPAC
- 6-nitroquinoline
- English name
- 6-NITROQUINOLINE
- Molecular formula
- C9H6N2O2
- Molecular weight
- 174.16
Names & synonyms
6-NitroquinolineQUINOLINE, 6-NITRO-CCRIS 456DTXSID1020984NSC 4141EINECS 210-346-6BRN 0136138AI3-08863UNII-7033583N3JNSC-4141NITROQUINOLINE, 6-DTXCID70984
Show more names
40 kg6-NitroquinoL6-Nitrochinolin6-nitro-quinolin6-NittroquinolineQuinoline,6-nitro-6-Nitroquinoline>6-Nitroquinoline98%6-Nitro Quinoline - 50g
7033583N3J5-20-07-00326 (Beilstein Handbook Reference)Quinoline, 6nitroRefChem:105096210-346-6InChI=1/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6SMHPLBXIVNQFBA-UHFFFAOYSA-N613-50-3
Database identifiers
- CAS
613-50-3- PubChem CID
- 11945
- DTXSID
DTXSID1020984- ChEMBL
CHEMBL353078- UNII
- 7033583N3J
- EC Number
- 210-346-6
- Nikkaji
- J2.997A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quinolines
SpringerMaterials PropertiesChemical shift
Vapor Pressure0.000138 [mmHg]
Physical DescriptionOff-white powder; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 151 · 151-153 °C(lit.)
- Boiling point
- 305.12 °C · 305.12°C (rough estimate)
- Density
- 1.219 · 1.2190 (estimate)
- refractive index
- 1.682 · 1.6820 (rough estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Slightly soluble in water
- form
- powder to crystal
- pka
- 3.24 · 3.24±0.10(Predicted)
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
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationQuinoline, 6-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- VC1900000
- hs_code
- 29339900
- Toxicity
- mma-sat 100 mmol/plate MUREAV 58,11,78
- risk_code
- 20/21/22-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 7-22-36-45
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses6-Nitroquinoline serves as a precursor for synthesizing 6-hydroxylaminoquinoline via reduction with hydrazine hydrate in the presence of Raney nickel. It acts as a pro-fluorescent substrate that is converted to the fluorophore 6-aminoquinoline by xanthine/xanthine oxidase under hypoxic conditions, or to 6-nitroquinolin-2(1H)-one by xanthine oxidase under aerobic conditions. The compound is also employed for the quantitative determination and removal of palladium from solution using hot saturated aqueous conditions, and its electrochemical behavior allows for detection via polarographic and voltammetric methods[3][4][5].
Upstream & downstream products
Upstream raw materials
Related reactions
8 records
Compound notes
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