3D Mol Similar

QUINOLINE-2-CARBONITRILE

: Iupac Name：quinoline-2-carbonitrile; CAS No.: 1436-43-7; Molecular Weight：154.172; Modify Date.: 2022-11-07 13:08

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1. Names and Identifiers

: 1.1 Name; QUINOLINE-2-CARBONITRILE; 1.2 Synonyms; 2-Quinolinecarbonitrile EINECS 215-865-1 MFCD00134341 quinaldonitrile Quinolinecarbonitrile

1.3 CAS No.: 1436-43-7

1.4 CID: 74031

1.5 EINECS(EC#): 215-865-1

1.6 Molecular Formula: C10H6N2 (isomer)

1.7 Inchi: InChI=1S/C10H6N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H

1.8 InChIkey: WDXARTMCIRVMAE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)C#N

1.10 Isomers Smiles: C1=CC=C2C(=C1)C=CC(=N2)C#N

2. Properties

2.1 Density: 1.21

2.1 Melting point: 93-95℃

2.1 Boiling point: 160°C 23mm

2.1 Refractive index: 1.654

2.1 Flash Point: 115.5°C

2.1 Precise Quality: 154.05300

2.1 PSA: 36.68000

2.1 logP: 2.10648

2.1 Appearance: White to Orange to Green powder to crystal

2.2 Storage: Ambient temperatures.

2.3 pKa: -0.56±0.40(Predicted)

2.4 Water Solubility: Insoluble in water.

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn; Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R20/21/22;R36/37/38

3.1 Safety Statements: S26;S36/37/39

3.1 Packing Group: III

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H302-H312-H315-H319-H332-H335

3.1 RIDADR: 3439

3.1 Caution Statement: P261-P280-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: R20/21/22:Harmfulbyinhalation,incontactwithskinandifswallowed.;R36/37/38:Irritatingtoeyes,respiratorysystemandskin.;

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

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 H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
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.
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. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

1436-43-7Total: 32 Synthesis Route

91-22-5 119 Suppliers

1436-43-7 34 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 46, # 1 p. 34 - 37
Yield: null

93-10-7 124 Suppliers

1436-43-7 34 Suppliers

Literatures:
Organic Preparations and Procedures International, , vol. 26, # 4 p. 429 - 438
Yield: null

91-63-4 85 Suppliers

5470-96-2 102 Suppliers

1436-43-7 34 Suppliers

5382-42-3

Literatures:
Angewandte Chemie - International Edition, , vol. 51, # 29 p. 7250 - 7253
Yield: ~16%

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6. Precursor and Product

precursor:

830-60-4

79358-29-5

544-92-3

93-10-7

5470-96-2

128751-29-1

1613-37-2

91-63-4

6560-83-4

91-22-5

612-62-4

2005-43-8

5382-42-3

2179-96-6

13721-17-0

123005-03-8

79325-37-4

17954-23-3

View all

product :

5760-20-3

656257-35-1

96898-30-5

101772-02-5

5855-58-3

16768-72-2

4491-33-2

1011-47-8

19575-07-6

5382-42-3

50342-01-3

5382-44-5

13090-26-1

91842-88-5

120332-75-4

26539-38-8

View all

7. Other Information

7.0 BRN: 115213

7.1 Usage: Quinoline-2-carbonitrile is used to produce quinoline-2-carboxylic acid amide. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

8. Computational chemical data

Molecular Weight: 154.172g/mol
Molecular Formula: C₁₀H₆N₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 154.053098200
Monoisotopic Mass: 154.053098200
Complexity: 203
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 36.7
Heavy Atom Count: 12
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: AAADcYBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADAiBHgAwwPIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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