2-(3-Methoxy-4-nitrophenyl)acetonitrile structure

3D Mol Similar

2-(3-Methoxy-4-nitrophenyl)acetonitrile

: Iupac Name：2-(3-methoxy-4-nitrophenyl)acetonitrile; CAS No.: 104103-16-4; Molecular Weight：192.17142; Modify Date.: 2022-11-11 15:04

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1. Names and Identifiers

: 1.1 Name; 2-(3-Methoxy-4-nitrophenyl)acetonitrile; 1.2 Synonyms; (3-Methoxy-4-nitrophenyl)acetonitrile 2-(3-METHOXY-4-NITRO-PHENYL)ACETONITRILE 3-methoxy-4-nitrophenylacetonitrile Benzeneacetonitrile, 3-methoxy-4-nitro- MFCD13192129

1.3 CAS No.: 104103-16-4

1.4 CID: 13629317

1.5 Molecular Formula: C9H8N2O3 (isomer)

1.6 Inchi: InChI=1S/C9H8N2O3/c1-14-9-6-7(4-5-10)2-3-8(9)11(12)13/h2-3,6H,4H2,1H3

1.7 InChIkey: IDPPRCQJYOEPEJ-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=CC(=C1)CC#N)[N+](=O)[O-]

1.9 Isomers Smiles: COC1=C(C=CC(=C1)CC#N)[N+](=O)[O-]

2. Properties

2.1 Density: 1.3±0.1 g/cm3 (Predicted)

2.1 Boiling point: 386.3±27.0 °C at 760 mmHg (Predicted)

2.1 Refractive index: 1.559 (Predicted)

2.1 Flash Point: 187.4±23.7 °C (Predicted)

2.1 Precise Quality: 192.05300

2.1 PSA: 78.84000

2.1 logP: 2.19268

2.1 Appearance: Not Available

3. 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

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Computational chemical data

Molecular Weight: 192.17142g/mol
Molecular Formula: C₉H₈N₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 192.05349212
Monoisotopic Mass: 192.05349212
Complexity: 253
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 78.8
Heavy Atom Count: 14
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: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAyBmAIyxoAQRACRBiRCQwCCCAAgIgAoiAAHbIoOpiKEsZuBMCBkwFEI6A+QwLAOCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

6. Recommended Suppliers

Global2Suppliers View all >>

Shanghai Do Chemical Co.,Ltd Audited Suppliers

Products:API & API intermediates
Tel:86-21-33758180

2-(3-methoxy-4-nitrophenyl)acetonitrile

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2022/11/29

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3Way Pharm Inc. (Shanghai)

Products:Quinolines, Thiazoles, Boronic acids, Quinazolines, Pyrimidines, custom synthesis, drug intermediates, raw materials research and development, new drug research and development,
Tel:86-21-51613915

2-(3-methoxy-4-nitrophenyl)acetonitrile

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2017/11/23

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7. Realated Product Infomation

105003-90-5 (4-METHOXY-2-NITROPHENYL)ACETONITRILE

20876-27-1 (2-Methoxy-6-nitrophenyl)acetonitrile

99459-52-6 (2-Methoxy-5-nitrophenyl)acetonitrile

1823625-01-9 2-(5-fluoro-4-methoxy-2-nitrophenyl)acetonitrile

1823962-09-9 2-(2-fluoro-4-methoxy-5-nitrophenyl)acetonitrile

100559-85-1 Acetonitrile, [(2-nitrophenyl)sulfonyl]-

38534-20-2 bromo(4-nitrophenyl)acetonitrile

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