4-phenoxyaniline

• ChemBase ID: 20120
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: O(c1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
• InChIKey: WOYZXEVUWXQVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxyaniline
• IUPAC Traditional name: P-phenoxyaniline
• Synonyms: 4-Phenoxyaniline; 4-Aminodiphenyl ether; 4-Aminophenyl phenyl ether; 4-Phenoxyaniline; 4-氨基二苯醚; 4-苯氧基苯胺

Database IDs

• CAS Number: 139-59-3
• EC Number: 205-367-2
• MDL Number: MFCD00007862
• Beilstein Number: 777708
• PubChem SID: 24898209; 160983427
• PubChem CID: 8764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6145947
• LogD (pH = 7.4): 2.6442158
• Log P: 2.644607
• Molar Refractivity: 56.9992 cm^3
• Polarizability: 21.82209 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C; 82-84 °C(lit.); 82-86°C; 82-86°C
• Boiling Point: 140°C; 140°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• RTECS: BY7930000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-43; 22-36-43-68-50/53
• Safety Statements: 24-26-36/37-60-61; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H317-H341-H400-H410; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95% (NT); 97%
• Grade: technical
• Linear Formula: C6H5OC6H4NH2

DETAILS

Sigma Aldrich - P15102

Packaging
25 g in glass bottle