2-(2-nitrophenyl)acetonitrile

• ChemBase ID: 70608
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(#N)Cc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: N#CCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
• InChIKey: YPRFCQAWSNWRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-nitrophenyl)acetonitrile; benzeneacetonitrile, 2-nitro-
• Synonyms: 2-(2-Nitrophenyl)acetonitrile; 2-Nitrophenylacetonitrile; 2-Nitrobenzyl cyanide; 2-Nitrophenylacetonitrile 98%; 2-Nitro-benzeneacetonitrile; (o-Nitrophenyl)acetonitrile; 2-Nitrobenzeneacetonitrile; NSC 99338; 2-Nitrobenzylcyanide; (2-Nitro-phenyl)-acetonitrile; 2-硝基苯基乙腈; 2-硝基苯乙腈

Database IDs

• CAS Number: 610-66-2
• EC Number: 210-231-0
• MDL Number: MFCD00007183
• Beilstein Number: 1869400
• PubChem SID: 162036323; 24849743
• PubChem CID: 11888

CALCULATED PROPERTIES

• Acid pKa: 10.94136
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6089256
• LogD (pH = 7.4): 1.6088024
• Log P: 1.6089271
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 15.741575 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: Yellow Solid
• Melting Point: 115-116°C; 81-85°C; 82-85 °C(lit.); 82-85°C
• Boiling Point: 178°C/12mm
• Hydrophobicity(logP): 1.227

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AM1248000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: O2NC6H4CH2CN

DETAILS

Sigma Aldrich - 163341

Packaging
1, 10 g in glass bottle