1-nitro-2-(2-nitrophenyl)benzene

• ChemBase ID: 110370
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: [O-][N+](=O)c1ccccc1c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H
• InChIKey: QAFJHDNFUMKVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(2-nitrophenyl)benzene
• IUPAC Traditional name: 2,2'-dinitro-biphenyl
• Synonyms: 2,2′-Dinitrobiphenyl; 2,2'-Dinitro-1,1'-biphenyl; 2,2-DINITROBIPHENYL; 2,2'-Dinitrobiphenyl; 2,2′-二硝基联苯; 2,2'-二硝基联苯

Database IDs

• CAS Number: 2436-96-6
• EC Number: 219-435-4
• MDL Number: MFCD00007127
• Beilstein Number: 1579851
• PubChem SID: 162096432; 24847737
• PubChem CID: 75529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5004396
• LogD (pH = 7.4): 3.5004396
• Log P: 3.5004396
• Molar Refractivity: 63.8352 cm^3
• Polarizability: 25.00864 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 124-126 °C(lit.); 124-127°C
• Boiling Point: 305°C
• Density: 1.45

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 97%
• Linear Formula: O2NC6H4C6H4NO2

DETAILS

MP Biomedicals - 05214717

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126640

Packaging
25 g in glass bottle