3-[3-(3-aminophenoxy)phenoxy]aniline

• ChemBase ID: 137063
• Molecular Formular: C18H16N2O2
• Molecular Mass: 294.3186578
• Monoisotopic Mass: 294.11524755
• SMILES: c1cc(cc(c1)Oc1cccc(c1)Oc1cccc(c1)[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)[15NH2]
• InChI: InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2/i19+1,20+1
• InChIKey: DKKYOQYISDAQER-QTKWTTPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-aminophenoxy)phenoxy]aniline
• IUPAC Traditional name: 3-[3-(3-aminophenoxy)phenoxy]aniline
• Synonyms: 1,3-Bis(3-amino-15N-phenoxy)benzene; 3,3′-(1,3-Phenylenedioxy)dianiline-15N2; 1,3-双(3-氨基-15N-苯氧基)苯; 3,3′-(1,3-亚苯基双氧)二苯胺-15N2

Database IDs

• CAS Number: 287476-23-7
• MDL Number: MFCD00190516
• PubChem SID: 24872632; 162231328
• PubChem CID: 16213500

CALCULATED PROPERTIES

• Polarizability: 33.278255 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3055418
• LogD (pH = 7.4): 3.3158362
• Log P: 3.3159683
• Molar Refractivity: 87.9404 cm^3

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 294.30 by atom % calculation
• Linear Formula: C6H4(OC6H415NH2)2

DETAILS

Sigma Aldrich - 491071

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.