quinoline-6-carbonitrile
- Iupac Name：quinoline-6-carbonitrile
- CAS No.: 23395-72-4
- Molecular Weight：154.17
- Modify Date.: 2022-11-25 06:52
1. Names and Identifiers
- 1.1 Name
- quinoline-6-carbonitrile
- 1.2 Synonyms
6-Quinolinecarbonitrile Quinolin-6-carbonitrile
- 1.3 CAS No.
- 23395-72-4
- 1.4 CID
- 592995
- 1.5 Molecular Formula
- C10H6N2 (isomer)
- 1.6 Inchi
- InChI=1S/C10H6N2/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h1-6H
- 1.7 InChkey
- NIFLNJLWZZABMI-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC2=C(C=CC(=C2)C#N)N=C1
- 1.9 Isomers Smiles
- C1=CC2=C(C=CC(=C2)C#N)N=C1
2. Properties
- 2.1 Density
- 1.21
- 2.1 Melting point
- 133-134 oC (methanol )
- 2.1 Boiling point
- 323.7°C at 760 mmHg
- 2.1 Refractive index
- 1.654
- 2.1 Flash Point
- 115.5°C
- 2.1 PSA
- 36.68000
- 2.1 logP
- 2.10648
- 2.1 Solubility
- Very 微溶 (0.26 g/L) (25 oC),
- 2.2 pKa
- 3.50±0.10(Predicted)
- 2.3 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Codes
- T
- 3.1 Risk Statements
- 25-41
- 3.1 Safety Statements
- 26-39-45
- 3.1 RIDADR
- UN 2811 6.1 / PGIII
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Serious eye damage, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed H318 Causes serious eye damage |
| 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. |
| Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/… |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
23395-72-4Total: 9 Synthesis Route
7. Computational chemical data
- Molecular Weight: 154.17g/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: AAADcYBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADAjBHgQ8wPIIEACwBzRnRACigCAxAiAI2CA4ZJgIoOLAkZGEIAhggADIyA8QgMAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==
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