2-(4-nitrophenyl)acetonitrile

• ChemBase ID: 70094
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(#N)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N#CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
• InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)acetonitrile
• IUPAC Traditional name: benzeneacetonitrile, 4-nitro-
• Synonyms: 4-Nitrophenylacetonitrile; 2-(4-nitrophenyl)acetonitrile; p-NITROBENZYL CYANIDE; 4-Nitrophenylacetonitrile; 4-Nitrobenzyl cyanide; 4-(Cyanomethyl)nitrobenzene; 4-硝基苄氰; 4-硝基苯乙腈

Database IDs

• CAS Number: 555-21-5
• EC Number: 209-085-0
• MDL Number: MFCD00007372
• Beilstein Number: 388442
• Merck Index: 146590
• PubChem SID: 24849146; 24886588; 162035819
• PubChem CID: 68386

CALCULATED PROPERTIES

• Acid pKa: 12.931412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6089271
• LogD (pH = 7.4): 1.6089259
• Log P: 1.6089271
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 15.741209 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C; 113-115 °C(lit.); 114-117°C; 115 - 117°C
• Boiling Point: 195-197°C/12mm
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: AM1250000
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332
• GHS Precautionary statements: P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (N); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: O2NC6H4CH2CN

DETAILS

MP Biomedicals - 05216323

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 151572

Packaging
25, 100 g in glass bottle