3-[(TETRAHYDROFURAN-2-YLMETHYL)AMINO]PROPANENITRILE
- Iupac Name：3-(oxolan-2-ylmethylamino)propanenitrile
- CAS No.: 90322-18-2
- Molecular Weight：154.21
- Modify Date.: 2022-11-29 06:33
1. Names and Identifiers
- 1.1 Name
- 3-[(TETRAHYDROFURAN-2-YLMETHYL)AMINO]PROPANENITRILE
- 1.2 Synonyms
3-(TETRAHYDROFURFURYLAMINO)PROPIONITRILE 3-[(TETRAHYDROFURAN-2-YLMETHYL)AMINO]PROPANENITRILE BUTTPARK 95\04-13 Propanenitrile, 3-[[(tetrahydro-2-furanyl)methyl]amino]-
- 1.3 CAS No.
- 90322-18-2
- 1.4 CID
- 2779328
- 1.5 Molecular Formula
- C8H14N2O (isomer)
- 1.6 Inchi
- InChI=1S/C8H14N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-3,5-7H2
- 1.7 InChIkey
- ZSKZHSOMHSHFDF-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CC(OC1)CNCCC#N
- 1.9 Isomers Smiles
- C1CC(OC1)CNCCC#N
2. Properties
- 2.1 Density
- 1.01
- 2.1 Boiling point
- 292.8°Cat760mmHg
- 2.1 Refractive index
- 1.464
- 2.1 Flash Point
- 130.9°C
- 2.1 Precise Quality
- 154.11100
- 2.1 PSA
- 45.05000
- 2.1 logP
- 1.05958
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R20/21/22;R34
- 3.1 Hazard Class
- IRRITANT
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
90322-18-2Total: 1 Synthesis Route
7. Computational chemical data
- Molecular Weight: 154.21g/mol
- Molecular Formula: C8H14N2O
- Compound Is Canonicalized: True
- XLogP3-AA: -0.1
- Exact Mass: 154.110613074
- Monoisotopic Mass: 154.110613074
- Complexity: 149
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 45
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACBThgAYAAALABAAQBAAAAAAAAAAAAAAAAIAIAAACgAIAgAAHAAAEEACQAACQEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Recommended Suppliers
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- Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
- Tel:86-25-83697070
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9. Realated Product Infomation
![3-[(TETRAHYDROFURAN-2-YLMETHYL)AMINO]PROPANENITRILE structure](http://structimg.guidechem.com/12/36/366635.png)
![3-[(thien-2-ylmethyl)amino]propanenitrile](https://structimg.guidechem.com/7/43/1810902.png)
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