3-nitro(2H4)aniline

• ChemBase ID: 134991
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1cc(cc(c1)[N+](=O)[O-])N
• Canonical SMILES: Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
• InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro(^2H₄)aniline
• IUPAC Traditional name: 3-nitro(^2H₄)aniline
• Synonyms: 3-Nitroaniline-2,4,5,6-d4; 3-硝基苯胺-2,4,5,6-d4

Database IDs

• MDL Number: MFCD01075478
• PubChem SID: 162229266
• PubChem CID: 71309021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0841302
• LogD (pH = 7.4): 1.0843018
• Log P: 1.0843041
• Molar Refractivity: 38.0831 cm^3
• Polarizability: 13.385819 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)
• Mass Shift: M+4

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 142.07 by atom % calculation
• Empirical Formula (Hill Notation): C6D4H2N2O2

DETAILS

Sigma Aldrich - 616508

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.