N-nitroso-N-[(2,4,6-2H3)phenyl](2,4,6-2H3)aniline

• ChemBase ID: 139700
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1ccc(cc1)N(c1ccccc1)N=O
• Canonical SMILES: O=NN(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: UBUCNCOMADRQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-nitroso-N-[(2,4,6-^2H₃)phenyl](2,4,6-^2H₃)aniline
• IUPAC Traditional name: N-nitroso-N-[(2,4,6-^2H₃)phenyl](2,4,6-^2H₃)aniline
• Synonyms: N-Nitrosodiphenylamine-2,2′,4,4′,6,6′-d6; N-亚硝基二苯胺-2,2′,4,4′,6,6′-d6

Database IDs

• CAS Number: 93951-95-2
• MDL Number: MFCD00190492
• PubChem SID: 24881323; 162233948
• PubChem CID: 16217423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3545308
• LogD (pH = 7.4): 3.3545308
• Log P: 3.3545308
• Molar Refractivity: 59.6057 cm^3
• Polarizability: 22.09519 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 204.14 by atom % calculation
• Empirical Formula (Hill Notation): C12D6H4N2O

DETAILS

Sigma Aldrich - 591394

Packaging
100 mg in glass bottle
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.