3-nitrobenzene-1,2-dicarbonitrile

• ChemBase ID: 70012
• Molecular Formular: C8H3N3O2
• Molecular Mass: 173.12832
• Monoisotopic Mass: 173.02252635
• SMILES: C(#N)c1c(C#N)c(ccc1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cccc(c1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
• InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3-nitrobenzene-1,2-dicarbonitrile
• Synonyms: 3-Nitrophthalonitrile; 3-Nitrophthalonitrile; 2,3-Dicyanonitrobenzene; 3-Nitrobenzene-1,2-dicarbonitrile; 3-Nitrophthalonitrile 99%; 3-硝基邻苯二腈

Database IDs

• CAS Number: 51762-67-5
• MDL Number: MFCD00191558
• Beilstein Number: 2263686
• PubChem SID: 24865773; 162035737
• PubChem CID: 162652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6254224
• LogD (pH = 7.4): 1.6254224
• Log P: 1.6254224
• Molar Refractivity: 43.8217 cm^3
• Polarizability: 15.923402 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165 °C; 162-165 °C(lit.); 162-165°C; 162-165°C

Safety Information

• Storage Warning: Harmful/Irritant/Very Hygroscopic/Store under Argon; IRRITANT
• RTECS: CZ1953200
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: O2NC6H3(CN)2

DETAILS

Sigma Aldrich - 411914

Packaging
5 g in glass bottle