4-(4-aminophenoxy)aniline

• ChemBase ID: 134754
• Molecular Formular: C12H12N2O
• Molecular Mass: 202.2232978
• Monoisotopic Mass: 202.0890328
• SMILES: c1cc(ccc1[15NH2])Oc1ccc(cc1)[15NH2]
• Canonical SMILES: [15NH2]c1ccc(cc1)Oc1ccc(cc1)[15NH2]
• InChI: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2/i13+1,14+1
• InChIKey: HLBLWEWZXPIGSM-SBAVNFSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)aniline
• IUPAC Traditional name: 4,4-oxydianiline
• Synonyms: 4,4′-Oxydianiline-15N2; Bis(4-aminophenyl)ether-15N2; 4,4′-二氨基二苯醚-15N2; 双(4-氨基苯基)醚-15N2

Database IDs

• CAS Number: 287476-22-6
• MDL Number: MFCD00190517
• PubChem SID: 162229030
• PubChem CID: 66995536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7590333
• LogD (pH = 7.4): 1.814933
• Log P: 1.8156811
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 22.94458 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-192 °C(lit.)
• Flash Point: 219 °C; 426.2 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-23/24/25-51/53-62
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H350-H361
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P311

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 202.18 by atom % calculation
• Linear Formula: O(C6H415NH2)2

DETAILS

Sigma Aldrich - 588245

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.