Benzeneacetonitrile, a-[(aminocarbonyl)oxy]-a-methyl-
- Iupac Name：4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
- CAS No.: 112809-51-5
- Molecular Weight：285.30274
- Modify Date.: 2022-04-11 01:58
1. Names and Identifiers
- 1.1 Name
- Benzeneacetonitrile, a-[(aminocarbonyl)oxy]-a-methyl-
- 1.2 Synonyms
1-cyano-1-phenylethyl carbamate AK442700 AKOS027402066 mandelonitrile, alpha-methyl-, carbamate (ester) (8ci) mandelonitrile,alpha-methyl-,carbamate Mandelonitrile,a-methyl-, carbamate (ester) (8CI)
- 1.3 CAS No.
- 112809-51-5
- 1.4 CID
- 3902
- 1.5 Molecular Formula
- C12H11N3O6S2 (isomer)
- 1.6 Inchi
- InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
- 1.7 InChkey
- HPJKCIUCZWXJDR-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
- 1.9 Isomers Smiles
- C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
2. Properties
- 3.1 Melting point
- 181-183℃
- 3.1 Boiling point
- 244.9°Cat760mmHg
- 3.1 Refractive index
- 1.615
- 3.1 Vapour pressure
- 6.8X10-9 mm Hg at 25 deg C (est)
- 3.1 Precise Quality
- 285.10100
- 3.1 PSA
- 78.29000
- 3.1 logP
- 2.65916
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- 26-36
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- DI4957000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Reproductive toxicity, Category 1A
Specific target organ toxicity \u2013 repeated exposure, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Danger |
| Hazard statement(s) | H360 May damage fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure |
| Precautionary statement(s) | |
| Prevention | P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. |
| Response | P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 285.30274g/mol
- Molecular Formula: C12H11N3O6S2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 285.10144537
- Monoisotopic Mass: 285.10144537
- Complexity: 420
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 78.3
- Heavy Atom Count: 22
- 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: AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAAIAAAADCjBGAQ1EIYIEACyBiBDJACyAAswgIAdyAAIBIiIqCKAmRGEIAhogAIIiA8QgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
-
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8. Realated Product Infomation
![Benzeneacetonitrile, a-[(aminocarbonyl)oxy]-a-methyl- structure](http://structimg.guidechem.com/2/26/219565.png)
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