2-(3-nitrophenyl)acetonitrile

• ChemBase ID: 7924
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(C#N)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: N#CCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
• InChIKey: WAVKEPUFQMUGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)acetonitrile
• IUPAC Traditional name: 3-nitrophenylacetonitrile
• Synonyms: 2-(3-Nitrophenyl)acetonitrile; 3-Nitrobenzyl cyanide; 3-Nitrophenylacetonitrile; (m-Nitrophenyl)acetonitrile; 3-Nitrobenzyl Cyanide; m-Nitrobenzyl Cyanide; NSC 91037; 3-Nitrophenylacetonitrile; 3-硝基苯乙腈

Database IDs

• CAS Number: 621-50-1
• EC Number: 210-689-1
• MDL Number: MFCD00041249
• PubChem SID: 24863530; 160971231
• PubChem CID: 12125

CALCULATED PROPERTIES

• Acid pKa: 12.279378
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6089271
• LogD (pH = 7.4): 1.6089214
• Log P: 1.6089271
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 15.741258 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow to Light Brown Solid
• Melting Point: 57-59°C; 60-62 °C(lit.); 63°C
• Boiling Point: 180 °C/3 mmHg(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT-HARMFUL
• RTECS: AM1247000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: O2NC6H4CH2CN

DETAILS

Sigma Aldrich - 377937

Packaging
5 g in glass bottle

REFERENCES

• Strazzolini, P. et al.: J. Org. Chem., 63, 952-958 (1998)