3-phenoxyaniline

• ChemBase ID: 145736
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1ccc(cc1)Oc1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
• InChIKey: UCSYVYFGMFODMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxyaniline
• IUPAC Traditional name: benzenamine, 3-phenoxy-
• Synonyms: 3-Aminophenyl phenyl ether; 3-Phenoxyaniline; 3-Aminodiphenyl ether; 3-phenoxyaniline; 3-氨基二苯醚; 3-苯氧基苯胺

Database IDs

• CAS Number: 3586-12-7
• EC Number: 222-715-9
• MDL Number: MFCD00041891
• PubChem SID: 162239939; 24860538
• PubChem CID: 77135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6368256
• LogD (pH = 7.4): 2.6445081
• Log P: 2.644607
• Molar Refractivity: 56.9992 cm^3
• Polarizability: 21.823221 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 41 - 44°C; 41-44 °C(lit.)
• Boiling Point: 329-330 °C(lit.); 329-330°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.1583
• Refractive Index: 1.1583
• Hydrophobicity(logP): 3.013

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-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, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: C6H5OC6H4NH2

DETAILS

Sigma Aldrich - 338354

Packaging
5, 25 g in glass bottle