2-(4-nitrophenoxy)acetonitrile

• ChemBase ID: 37030
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1c(ccc(c1)OCC#N)[N+](=O)[O-]
• Canonical SMILES: N#CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
• InChIKey: HFRYXZNUOFIXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-nitrophenoxy)acetonitrile
• Synonyms: 4-Nitrophenoxyacetonitrile; (4-Nitrophenoxy)acetonitrile; 4-硝基苯氧基乙腈

Database IDs

• CAS Number: 33901-46-1
• MDL Number: MFCD00068120
• Beilstein Number: 2557915
• PubChem SID: 161000337
• PubChem CID: 141854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2914909
• LogD (pH = 7.4): 1.2914909
• Log P: 1.2914909
• Molar Refractivity: 43.9056 cm^3
• Polarizability: 16.472002 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%