N-nitroso-N-phenylaniline

• ChemBase ID: 108240
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: O=NN(c1ccccc1)c1ccccc1
• 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-phenylaniline
• IUPAC Traditional name: nitrosodiphenylamine
• Synonyms: Diphenylnitrosamine; Diphenylnitrosoamine; N-Nitroso-N-phenylaniline; N-Nitrosodiphenylamine; DIPHENYLNITROSAMINE; n-nitroso-n-phenylbenzenamine; N-亚硝基-N-苯基苯胺; 二苯基亚硝基胺; 二苯基亚硝胺; N-亚硝基二苯胺

Database IDs

• CAS Number: 86-30-6
• EC Number: 201-663-0
• MDL Number: MFCD00019920
• Beilstein Number: 909531
• PubChem SID: 24886620; 162093945; 24872089
• PubChem CID: 6838

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: 22.059004 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 65-66 °C; 66.5°C

Safety Information

• RTECS: JJ9800000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22-58
• Safety Statements: S:36/37/39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥97.0% (N); 98%
• Grade: analytical standard; technical
• Packaging: ampule of 1000 mg
• Linear Formula: (C6H5)2NNO

DETAILS

MP Biomedicals - 05206649

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 73900

Packaging
50, 250 g in glass bottle