4-nitroso-N-phenylaniline

• ChemBase ID: 136959
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1ccc(cc1)Nc1ccc(cc1)N=O
• Canonical SMILES: O=Nc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
• InChIKey: OIJHFHYPXWSVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitroso-N-phenylaniline
• IUPAC Traditional name: 4-nitroso-N-phenylbenzenamine
• Synonyms: 4-Nitrosodiphenylamine; 4-亚硝基二苯胺

Database IDs

• CAS Number: 156-10-5
• EC Number: 205-848-7
• MDL Number: MFCD00002062
• PubChem SID: 24853939; 162231226
• PubChem CID: 9074

CALCULATED PROPERTIES

• Acid pKa: 19.204527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4907362
• LogD (pH = 7.4): 3.4908779
• Log P: 3.4908798
• Molar Refractivity: 60.1176 cm^3
• Polarizability: 22.063347 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 °C (dec.)(lit.)

Safety Information

• RTECS: JK0175000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 75%
• Grade: technical grade
• Contains: water as balance
• Linear Formula: C6H5NHC6H4NO

DETAILS

Sigma Aldrich - 232920

Packaging
100 g in glass bottle