1-nitro-3-phenylbenzene

• ChemBase ID: 109241
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: [O-][N+](=O)c1cccc(c1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• InChIKey: FYRPEHRWMVMHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-phenylbenzene
• IUPAC Traditional name: 3-nitrobiphenyl
• Synonyms: m-NITROBIPHENYL; 3-Nitrobiphenyl; 3-硝基联苯

Database IDs

• CAS Number: 2113-58-8
• EC Number: 218-305-4
• MDL Number: MFCD00007245
• Beilstein Number: 1872195
• PubChem SID: 162094794; 24897491
• PubChem CID: 16450

CALCULATED PROPERTIES

• 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
• Polarizability: 23.155462 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.); 58-60°C
• Boiling Point: 227°C/35mm

Safety Information

• RTECS: DV5570000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-68
• Safety Statements: 28-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H341; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H5C6H4NO2

DETAILS

MP Biomedicals - 05210317

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N15006

Packaging
2.5, 10 g in glass bottle