1-nitro-2-phenylbenzene

• ChemBase ID: 75127
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: [N+](=O)(c1ccccc1c1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: YOJKKXRJMXIKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-phenylbenzene
• IUPAC Traditional name: 2-nitrobiphenyl
• Synonyms: 2-Nitrobiphenyl; 2-Nitrobiphenyl; 2-Nitro-1,1'-biphenyl; o-NITRODIPHENYL; 2-硝基联苯

Database IDs

• CAS Number: 86-00-0
• EC Number: 201-646-8
• MDL Number: MFCD00007126
• PubChem SID: 24897490; 162040045
• PubChem CID: 6829

CALCULATED PROPERTIES

• Polarizability: 23.163385 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5604553
• LogD (pH = 7.4): 3.5604553
• Log P: 3.5604553
• Molar Refractivity: 57.5147 cm^3

PROPERTIES

Physical Property

• Melting Point: 36-38 °C(lit.)
• Boiling Point: 165-170 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 356 °F
• Vapor Pressure: 2 mmHg ( 140 °C)
• Vapor Density: 5.9 (vs air)

Safety Information

• RTECS: DV5530000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 7-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5C6H4NO2

DETAILS

MP Biomedicals - 05217092

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N14808

Packaging
25 g in glass bottle