1-nitro(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 149848
• Molecular Formular: C6H5NO2
• Molecular Mass: 129.06532903
• Monoisotopic Mass: 129.05215743
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: LQNUZADURLCDLV-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Nitrobenzene-13C6; 硝基苯-13C6

Database IDs

• CAS Number: 89059-37-0
• MDL Number: MFCD00144924
• PubChem SID: 162244010; 24872553
• PubChem CID: 12210412

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9132301
• LogD (pH = 7.4): 1.9132301

PROPERTIES

Physical Property

• Boiling Point: 210-211 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 1.253 g/mL at 25 °C
• Refractive Index: n20/D 1.553(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1662
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40-48/23/24-51/53-62
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H351-H361f-H372-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 1662 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 129.01 by atom % calculation
• Linear Formula: 13C6H5NO2

DETAILS

Sigma Aldrich - 490369

Packaging
500 mg 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.