2-(4-Nitrophenyl)propionitrile - CAS 50712-63-5
Catalog: |
BB027188 |
Product Name: |
2-(4-Nitrophenyl)propionitrile |
CAS: |
50712-63-5 |
Synonyms: |
2-(4-nitrophenyl)propanenitrile |
IUPAC Name: | 2-(4-nitrophenyl)propanenitrile |
Description: | 2-(4-Nitrophenyl)propionitrile (CAS# 50712-63-5) is a useful research chemical. |
Molecular Weight: | 176.17 |
Molecular Formula: | C9H8N2O2 |
Canonical SMILES: | CC(C#N)C1=CC=C(C=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3 |
InChI Key: | QCPKTMACPAKCKW-UHFFFAOYSA-N |
Boiling Point: | 324.1 °C at 760 mmHg |
Melting Point: | 74-78 °C |
Purity: | 95 % |
Density: | 1.217 g/cm3 |
Appearance: | White powder |
MDL: | MFCD03427171 |
LogP: | 2.74508 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020232027-A1 | Stabilization of amines with sulfur compounds | 20190513 |
DE-102018201548-A1 | Electrolytic composition for electrochemical cell for high temperature applications | 20180201 |
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Complexity: | 230 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.058577502 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 69.6 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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