1-benzyl-4-nitrobenzene

• ChemBase ID: 142002
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: IDSGFSCSMXRJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-nitrobenzene
• IUPAC Traditional name: 1-benzyl-4-nitrobenzene
• Synonyms: 4-Nitrodiphenylmethane; 4-硝基二苯基甲烷

Database IDs

• CAS Number: 1817-77-2
• MDL Number: MFCD00024783
• PubChem SID: 162236234; 24883130
• PubChem CID: 137225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.005024
• LogD (pH = 7.4): 4.005024
• Log P: 4.005024
• Molar Refractivity: 63.1199 cm^3
• Polarizability: 23.540022 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C/0.05 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.145 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6040(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

Sigma Aldrich - 641634

Packaging
1, 5 g in glass bottle