(15N)nitrobenzene

• ChemBase ID: 149803
• Molecular Formular: C6H5NO2
• Molecular Mass: 124.1028089
• Monoisotopic Mass: 124.0290633
• SMILES: c1ccc(cc1)[15N+](=O)[O-]
• Canonical SMILES: [O-][15N+](=O)c1ccccc1
• InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i7+1
• InChIKey: LQNUZADURLCDLV-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^5N)nitrobenzene
• IUPAC Traditional name: (^1^5N)nitrobenzene
• Synonyms: Nitrobenzene-15N; 硝基苯-15N

Database IDs

• CAS Number: 3681-79-6
• MDL Number: MFCD00084231
• PubChem SID: 162243965; 24869210
• PubChem CID: 12210406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9132301
• LogD (pH = 7.4): 1.9132301
• Log P: 1.9132301
• Molar Refractivity: 33.3827 cm^3
• Polarizability: 12.201269 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-211 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 1.205 g/mL at 25 °C
• Refractive Index: n20/D 1.5506(lit.)
• Mass Shift: M+1

Safety Information

• UN Number: 1662
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H331-H351-H361-H372-H411
• GHS Precautionary statements: P261-P273-P281-P311
• RID/ADR: UN 1662 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 124.08 by atom % calculation
• Linear Formula: C6H515NO2

DETAILS

Sigma Aldrich - 456616

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.