2-[(3-fluorophenyl)amino]isonicotinonitrile
- Iupac Name：2-(3-fluoroanilino)pyridine-4-carbonitrile
- CAS No.: 137225-10-6
- Molecular Weight：213.21
- Modify Date.: 2024-04-19 10:09
1. Names and Identifiers
- 1.1 Name
- 2-[(3-fluorophenyl)amino]isonicotinonitrile
- 1.2 Synonyms
2-((3-Fluorophenyl)amino)isonicotinonitrile 2-(3-Fluoroanilino)pyridine-4-carbonitrile 2-(3-fluorophenylamino)isonicotinonitrile 2-[(3-fluorophenyl)amino]pyridine-4-carbonitrile 4-Pyridinecarbonitrile, 2-[(3-fluorophenyl)amino]- MFCD09934803
- 1.3 CAS No.
- 137225-10-6
- 1.4 CID
- 24696173
- 1.5 Molecular Formula
- C12H8FN3 (isomer)
- 1.6 Inchi
- InChI=1S/C12H8FN3/c13-10-2-1-3-11(7-10)16-12-6-9(8-14)4-5-15-12/h1-7H,(H,15,16)
- 1.7 InChIkey
- XDUVGEVCPOBLSD-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=CC(=C1)F)NC2=NC=CC(=C2)C#N
- 1.9 Isomers Smiles
- C1=CC(=CC(=C1)F)NC2=NC=CC(=C2)C#N
2. Properties
- 2.1 Density
- 1.3±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 325.6±37.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.612 (Predicted)
- 2.1 Flash Point
- 150.7±26.5 °C (Predicted)
- 2.1 PSA
- 48.71000
- 2.1 logP
- 2.90898
- 2.1 StorageTemp
- 2-8°C
3. Computational chemical data
- Molecular Weight: 213.21g/mol
- Molecular Formula: C12H8FN3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.5
- Exact Mass: 213.07022543
- Monoisotopic Mass: 213.07022543
- Complexity: 273
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 48.7
- Heavy Atom Count: 16
- 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: AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAQAAAADAjBGgw98JLIEACwBjZnZACigCkxAiAJ2CA4ZJiIoGLAmZGEIAhokALIyC8QAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Recommended Suppliers
5. Realated Product Infomation
![2-[(3-fluorophenyl)amino]isonicotinonitrile structure](http://structimg.guidechem.com/1/49/2969628.png)
![2-[(4-fluorophenyl)amino]isonicotinonitrile](https://structimg.guidechem.com/12/48/2969627.png)
![2-[(4-methoxyphenyl)amino]isonicotinonitrile](https://structimg.guidechem.com/10/10/3058989.png)
![2-[benzyl(methyl)amino]isonicotinonitrile](https://structimg.guidechem.com/7/7/3060006.png)
![2-[(4-methoxybenzyl)amino]isonicotinonitrile](https://structimg.guidechem.com/1/37/3060216.png)
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