4-(3-aminophenoxy)aniline

• ChemBase ID: 89376
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: O(c1ccc(cc1)N)c1cc(ccc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)N
• InChI: InChI=1S/C12H12N2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,13-14H2
• InChIKey: ZBMISJGHVWNWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenoxy)aniline; 3-(4-aminophenoxy)aniline
• IUPAC Traditional name: 4-(3-aminophenoxy)aniline; 3-(4-aminophenoxy)aniline
• Synonyms: 3,4'-Oxydianiline; 3,4'-Diaminophenyl ether; 3-(4-Aminophenoxy)aniline; 3,4′-Oxydianiline; 3,4′-二氨基二苯醚

Database IDs

• CAS Number: 2657-87-6
• EC Number: 220-190-0
• MDL Number: MFCD00036097
• PubChem SID: 162076256; 24871234
• PubChem CID: 75871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7762796
• LogD (pH = 7.4): 1.8151662
• Log P: 1.8156811
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 22.945698 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.); 67-71°C
• Boiling Point: 206.5°C/1mm; 207 °C/1 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: O(C6H4NH2)2

DETAILS

Sigma Aldrich - 476307

Packaging
10 g in poly bottle