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613-50-3 structure

Quinoline, 6-nitro-

Iupac Name:6-nitroquinoline
CAS No.:613-50-3
EINECS(EC#): 210-346-6
Molecular Weight:174.159
Molecular Formula:C9H6N2O2 (isomer)
2. 3D Conformer
3. Properties
3.1 Appearance
beige to light brown powder
3.2 Density
1.354
3.3 Melting Point
151-153℃
3.4 Boiling Point
335.4°C at 760 mmHg
3.5 Refractive Index
1.682
3.6 Flash Point
156.7°C
3.7 HS Code
2933499090
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R20/21/22;R40
4.3 Safety Statements
S7;S22;S36;S45
4.4 Safety

Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also 2-NITROQUINOLINE; 5-NITROQUINOLINE; 8-NITROQUINOLINE; 4-NITROQUINOLINE-N-OXIDE.
Hazard Codes HarmfulXn
Risk Statements 20/21/22-40
 R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R40:Limited evidence of a carcinogenic effect.
Safety Statements 7-22-36-45
S7:Keep container tightly closed. 
S22:Do not breathe dust. 
S36:Wear suitable protective clothing. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany 3
RTECS VC1900000

4.5 Toxicity
1.    

mma-sat 100 µmol/plate

    MUREAV    Mutation Research. 58 (1978),11.
2.    

mmo-esc 5700 nmol/L

    ENMUDM    Environmental Mutagenesis. 3 (1981),11.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:174.159g/mol
  • Molecular Formula:C9H6N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:174.043
  • Monoisotopic Mass:174.043
  • Complexity:202
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.7A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAEAAAADAjBHgQ8wPIYUACh AzRnRwCCgCAxAiAo2CA4ZJoIIOLAkZGEIAhggADIyAcQgIAOAACAQAACAAAAAQCAAAQAAAAAAAAA AA==
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