1-nitro(1-13C)ethane

• ChemBase ID: 136068
• Molecular Formular: C2H5NO2
• Molecular Mass: 76.05925484
• Monoisotopic Mass: 76.03538324
• SMILES: C[13CH2][N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13CH2]C
• InChI: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3/i2+1
• InChIKey: MCSAJNNLRCFZED-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro(1-^1^3C)ethane
• IUPAC Traditional name: 1-nitro(1-^1^3C)ethane
• Synonyms: Nitroethane-1-13C; 硝基乙烷-1-13C

Database IDs

• MDL Number: MFCD08702842
• PubChem SID: 162230339
• PubChem CID: 71309579

CALCULATED PROPERTIES

• Acid pKa: 8.700482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37606928
• LogD (pH = 7.4): 0.35515213
• Log P: 0.3763426
• Molar Refractivity: 17.3362 cm^3
• Polarizability: 6.4288325 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C(lit.)
• Density: 1.059 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 76.05 by atom % calculation
• Linear Formula: CH313CH2NO2

DETAILS

Sigma Aldrich - 604569

Packaging
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.