2-(4-nitrophenyl)propanenitrile

• ChemBase ID: 44585
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1c(ccc(c1)C(C)C#N)[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
• InChIKey: QCPKTMACPAKCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)propanenitrile
• IUPAC Traditional name: 2-(4-nitrophenyl)propanenitrile
• Synonyms: 2-(4-Nitrophenyl)propanenitrile; 4-(1-Cyanoethyl)nitrobenzene; 2-(4-Nitrophenyl)propionitrile; 2-(4-硝基苯基)丙腈

Database IDs

• CAS Number: 50712-63-5
• EC Number: 256-731-2
• MDL Number: MFCD03427171
• PubChem SID: 24879529; 162049348
• PubChem CID: 3016549

CALCULATED PROPERTIES

• Acid pKa: 13.617919
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1519134
• LogD (pH = 7.4): 2.1519132
• Log P: 2.1519134
• Molar Refractivity: 48.2441 cm^3
• Polarizability: 17.571272 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.); 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Linear Formula: O2NC6H4CH(CH3)CN

DETAILS

Sigma Aldrich - 556173

Packaging
25 g in glass bottle